1.0 2016-09-30 23:18:21 UTC 2020-04-22 15:16:16 UTC BMDB0005776 BMDB05776 Kentsin THR-Pro-arg-lys Contraceptive polypeptide Contraceptive tetrapeptide Threonyl-prolyl-arginyl-lysine (2S)-6-Amino-2-{[(2S)-2-({[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}hexanoate Kentsin C21H40N8O6 500.5923 500.307081052 (2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanoic acid threonyl-prolyl-arginyl-lysine 56767-30-7 C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O InChI=1S/C21H40N8O6/c1-12(30)16(23)19(33)29-11-5-8-15(29)18(32)27-13(7-4-10-26-21(24)25)17(31)28-14(20(34)35)6-2-3-9-22/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 OTAMFXXAGYBAQL-YXMSTPNBSA-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 Alpha amino acid amides Amino acids Amino fatty acids Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Propargyl-type 1,3-dipolar organic compounds Pyrrolidinecarboxamides Secondary alcohols Secondary carboxylic acid amides Tertiary carboxylic acid amides Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amino fatty acid Azacycle Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Monocarboxylic acid or derivatives 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 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 alcohol Secondary carboxylic acid amide Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -3.34 ALOGPS logs -3.33 ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic 11.81 ChemAxon iupac (2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanoic acid ChemAxon average_mass 500.5923 ChemAxon mono_mass 500.307081052 ChemAxon smiles C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O ChemAxon formula C21H40N8O6 ChemAxon inchi InChI=1S/C21H40N8O6/c1-12(30)16(23)19(33)29-11-5-8-15(29)18(32)27-13(7-4-10-26-21(24)25)17(31)28-14(20(34)35)6-2-3-9-22/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 ChemAxon inchikey OTAMFXXAGYBAQL-YXMSTPNBSA-N ChemAxon polar_surface_area 249.98 ChemAxon refractivity 136.78 ChemAxon polarizability 52.55 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 11 ChemAxon donor_count 9 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22124 Specdb::CMs 38880 Specdb::MsMs 315130 Specdb::MsMs 315131 Specdb::MsMs 315132 Specdb::MsMs 361033 Specdb::MsMs 361034 Specdb::MsMs 361035 Specdb::MsMs 2292942 Specdb::MsMs 2292943 Specdb::MsMs 2292944 Specdb::MsMs 2645253 Specdb::MsMs 2645254 Specdb::MsMs 2645255 Specdb::NmrOneD 55042 Specdb::NmrOneD 55043 Specdb::NmrOneD 55044 Specdb::NmrOneD 55045 Specdb::NmrOneD 55046 Specdb::NmrOneD 55047 Specdb::NmrOneD 55048 Specdb::NmrOneD 55049 Specdb::NmrOneD 55050 Specdb::NmrOneD 55051 Specdb::NmrOneD 55052 Specdb::NmrOneD 55053 Specdb::NmrOneD 55054 Specdb::NmrOneD 55055 Specdb::NmrOneD 55056 Specdb::NmrOneD 55057 Specdb::NmrOneD 55058 Specdb::NmrOneD 55059 Specdb::NmrOneD 55060 Specdb::NmrOneD 55061 FDB023766 149956 171541