1.0 2020-03-10 16:59:10 UTC 2020-04-22 18:55:17 UTC BMDB0095976 BMDB95976 Dynorphin B (10-13) Lys-val-val-THR (2S,3S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoate C20H39N5O6 445.5536 445.290034005 (2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid (2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid CC(C)[C@H](NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@H](C)O)C(O)=O InChI=1S/C20H39N5O6/c1-10(2)14(23-17(27)13(22)8-6-7-9-21)18(28)24-15(11(3)4)19(29)25-16(12(5)26)20(30)31/h10-16,26H,6-9,21-22H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t12-,13+,14-,15+,16-/m0/s1 VSLCIGXQLCYQTD-NPJQDHAYSA-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 Beta hydroxy acids and derivatives Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Short-chain hydroxy acids and derivatives Valine and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Beta-hydroxy acid Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy acid Hydroxy 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-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Short-chain hydroxy acid Valine or derivatives Aliphatic acyclic compounds logp -1.55 ALOGPS logs -2.94 ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic 10.2 ChemAxon iupac (2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid ChemAxon average_mass 445.5536 ChemAxon mono_mass 445.290034005 ChemAxon smiles CC(C)[C@H](NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@H](C)O)C(O)=O ChemAxon formula C20H39N5O6 ChemAxon inchi InChI=1S/C20H39N5O6/c1-10(2)14(23-17(27)13(22)8-6-7-9-21)18(28)24-15(11(3)4)19(29)25-16(12(5)26)20(30)31/h10-16,26H,6-9,21-22H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t12-,13+,14-,15+,16-/m0/s1 ChemAxon inchikey VSLCIGXQLCYQTD-NPJQDHAYSA-N ChemAxon polar_surface_area 196.87 ChemAxon refractivity 113.66 ChemAxon polarizability 47.56 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 8 ChemAxon donor_count 7 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 312433 Specdb::MsMs 312434 Specdb::MsMs 312435 Specdb::MsMs 357691 Specdb::MsMs 357692 Specdb::MsMs 357693 Specdb::MsMs 2432086 Specdb::MsMs 2432087 Specdb::MsMs 2432088 Specdb::MsMs 2503547 Specdb::MsMs 2503548 Specdb::MsMs 2503549 Specdb::CMs 20848 Specdb::CMs 40019 Specdb::CMs 174136 Specdb::NmrOneD 98178 Specdb::NmrOneD 98179 Specdb::NmrOneD 98180 Specdb::NmrOneD 98181 Specdb::NmrOneD 98182 Specdb::NmrOneD 98183 Specdb::NmrOneD 98184 Specdb::NmrOneD 98185 Specdb::NmrOneD 98186 Specdb::NmrOneD 98187 Specdb::NmrOneD 98188 Specdb::NmrOneD 98189 Specdb::NmrOneD 98190 Specdb::NmrOneD 98191 Specdb::NmrOneD 98192 Specdb::NmrOneD 98193 Specdb::NmrOneD 98194 Specdb::NmrOneD 98195 Specdb::NmrOneD 98196 Specdb::NmrOneD 98197 53481556 FDB029216 30776665 169592