1.0 2020-03-10 16:59:05 UTC 2020-04-22 18:55:16 UTC BMDB0095973 BMDB95973 Dynorphin A 1-8 PH-8P Dynorphin a (1-8) Tyr-gly-gly-phe-leu-arg-arg-ile Dynorphin (1-8) Tyrosyl-glycyl-glycyl-phenylalanyl--leucyl-arginyl-arginyl-isoleucine Dynorphin a fragment 1-8 (2S,3S)-2-{[(2R)-2-{[(2R)-2-[(2-{[(2R)-2-({2-[(2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoate C46H72N14O10 981.1517 980.555584594 (2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid (2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid 75790-53-3 CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32+,33+,34?,35+,38-/m0/s1 WRPLGMBDXVBPEG-PUGOIMMUSA-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 Aralkylamines Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Isoleucine and derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Isoleucine or derivatives Leucine 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-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Tyrosine or derivatives Aromatic homomonocyclic compounds logp -1.61 ALOGPS logs -4.64 ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 3.56 ChemAxon pka_strongest_basic 12.18 ChemAxon iupac (2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid ChemAxon average_mass 981.1517 ChemAxon mono_mass 980.555584594 ChemAxon smiles CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O ChemAxon formula C46H72N14O10 ChemAxon inchi InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32+,33+,34?,35+,38-/m0/s1 ChemAxon inchikey WRPLGMBDXVBPEG-PUGOIMMUSA-N ChemAxon polar_surface_area 411.05 ChemAxon refractivity 277.93 ChemAxon polarizability 103.71 ChemAxon rotatable_bond_count 31 ChemAxon acceptor_count 17 ChemAxon donor_count 16 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 307402 Specdb::MsMs 307403 Specdb::MsMs 307404 Specdb::MsMs 351343 Specdb::MsMs 351344 Specdb::MsMs 351345 Specdb::MsMs 2282077 Specdb::MsMs 2282078 Specdb::MsMs 2282079 Specdb::MsMs 3086254 Specdb::MsMs 3086255 Specdb::MsMs 3086256 Specdb::NmrOneD 98118 Specdb::NmrOneD 98119 Specdb::NmrOneD 98120 Specdb::NmrOneD 98121 Specdb::NmrOneD 98122 Specdb::NmrOneD 98123 Specdb::NmrOneD 98124 Specdb::NmrOneD 98125 Specdb::NmrOneD 98126 Specdb::NmrOneD 98127 Specdb::NmrOneD 98128 Specdb::NmrOneD 98129 Specdb::NmrOneD 98130 Specdb::NmrOneD 98131 Specdb::NmrOneD 98132 Specdb::NmrOneD 98133 Specdb::NmrOneD 98134 Specdb::NmrOneD 98135 Specdb::NmrOneD 98136 Specdb::NmrOneD 98137 FDB029213 35032553 53481552 Dynorphin A