1.0 2016-09-30 22:40:12 UTC 2020-04-22 15:06:25 UTC BMDB0001036 BMDB01036 Angiotensin III Des-asp-1-angiotensin II Angiotensin II, des-asp Des asp angiotensin II Des aspartyl angiotensin II Des-asp angiotensin II Des-aspartyl-angiotensin II (2S)-2-({[(2S)-1-[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate Angiotensin III C46H66N12O9 931.0912 930.50757177 (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid 12687-51-3 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 QMMRCKSBBNJCMR-KMZPNFOHSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Proline and derivatives Propargyl-type 1,3-dipolar organic compounds Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Tyrosine and derivatives Valine and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Azole Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acyl Fatty amide Guanidine Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Isoleucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid N-acylpyrrolidine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Proline or derivatives Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Tyrosine or derivatives Valine or derivatives Aromatic heteromonocyclic compounds Solid logp -0.79 ALOGPS logs -4.82 ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 3.51 ChemAxon pka_strongest_basic 11.18 ChemAxon iupac (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid ChemAxon average_mass 931.0912 ChemAxon mono_mass 930.50757177 ChemAxon smiles CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C46H66N12O9 ChemAxon inchi InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 ChemAxon inchikey QMMRCKSBBNJCMR-KMZPNFOHSA-N ChemAxon polar_surface_area 342.44 ChemAxon refractivity 246.48 ChemAxon polarizability 98.53 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 14 ChemAxon donor_count 11 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 287713 Specdb::MsMs 287714 Specdb::MsMs 287715 Specdb::MsMs 326611 Specdb::MsMs 326612 Specdb::MsMs 326613 Specdb::MsMs 2674261 Specdb::MsMs 2674262 Specdb::MsMs 2674263 Specdb::MsMs 3033974 Specdb::MsMs 3033975 Specdb::MsMs 3033976 Specdb::NmrOneD 8302 Specdb::NmrOneD 8303 Specdb::NmrOneD 8304 Specdb::NmrOneD 8305 Specdb::NmrOneD 8306 Specdb::NmrOneD 8307 Specdb::NmrOneD 8308 Specdb::NmrOneD 8309 Specdb::NmrOneD 8310 Specdb::NmrOneD 8311 Specdb::NmrOneD 8312 Specdb::NmrOneD 8313 Specdb::NmrOneD 8314 Specdb::NmrOneD 8315 Specdb::NmrOneD 8316 Specdb::NmrOneD 8317 Specdb::NmrOneD 8318 Specdb::NmrOneD 8319 Specdb::NmrOneD 8320 Specdb::NmrOneD 8321 FDB022384 3082042 2339529 C15848 1183270 Angiotensin