1.0 2010-04-08 22:14:09 UTC 2025-11-19 02:17:12 UTC FDB019135 Cyclo(alanylalanylglycylleucylprolyltryptophylleucylisoleucyl) Constituent of the fruit peel of Citrus medica variety sarcodactylis. Cyclo(alanylalanylglycylleucylprolyltryptophylleucylisoleucyl) is found in citrus. C42H63N9O8 822.021 821.479960025 9-(butan-2-yl)-3-[(1H-indol-3-yl)methyl]-12,15-dimethyl-6,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 3-(1H-indol-3-ylmethyl)-12,15-dimethyl-6,21-bis(2-methylpropyl)-9-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC1=O InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56) KXHNUNAXSHSVTI-UHFFFAOYSA-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. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Alpha amino acids and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Cyclic peptides Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary carboxylic acid amides Substituted pyrroles Tertiary carboxylic acid amides 3-alkylindole Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrrolidine Secondary carboxylic acid amide Substituted pyrrole Tertiary carboxylic acid amide logp 2.11 ALOGPS logs -4.46 ALOGPS solubility 2.85e-02 g/l ALOGPS logp 1.01 ChemAxon pka_strongest_acidic 11.6 ChemAxon iupac 9-(butan-2-yl)-3-[(1H-indol-3-yl)methyl]-12,15-dimethyl-6,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone ChemAxon average_mass 822.021 ChemAxon mono_mass 821.479960025 ChemAxon smiles CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC1=O ChemAxon formula C42H63N9O8 ChemAxon inchi InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56) ChemAxon inchikey KXHNUNAXSHSVTI-UHFFFAOYSA-N ChemAxon polar_surface_area 239.8 ChemAxon refractivity 218.22 ChemAxon polarizability 87.32 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61605 Specdb::MsMs 61606 Specdb::MsMs 61607 Specdb::MsMs 118170 Specdb::MsMs 118171 Specdb::MsMs 118172 Specdb::MsMs 3606452 Specdb::MsMs 3606453 Specdb::MsMs 3606454 Specdb::MsMs 3606455 Specdb::MsMs 3606456 Specdb::MsMs 3606457 Citrus Unknown generic