(2R)-N-[(3R,6S,9S,12R,15S,18R)-3-(aminocarbamoyl)-9-(4-azanylbutyl)-12-(1H-indol-3-ylmethyl)-6-[(1R)-1-oxidanylethyl]-5,8,11,14,17-pentakis(oxidanylidene)-15-(phenylmethyl)-1-thia-4,7,10,13,16-pentazacyclononadec-18-yl]-2-azanyl-3-phenyl-propanamide

Systemtic Name: (2R)-N-[(3R,6S,9S,12R,15S,18R)-3-(aminocarbamoyl)-9-(4-azanylbutyl)-12-(1H-indol-3-ylmethyl)-6-[(1R)-1-oxidanylethyl]-5,8,11,14,17-pentakis(oxidanylidene)-15-(phenylmethyl)-1-thia-4,7,10,13,16-pentazacyclononadec-18-yl]-2-azanyl-3-phenyl-propanamide Openeye Name: (2R)-2-amino-N-[(3R,6S,9S,12R,15S,18R)-9-(4-aminobutyl)-15-benzyl-3-(hydrazinecarbonyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadec-18-yl]-3-phenyl-propanamide CAS Name: (2R)-2-amino-N-[(3R,6S,9S,12R,15S,18R)-9-(4-aminobutyl)-3-(hydrazinecarbonyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-15-(phenylmethyl)-1-thia-4,7,10,13,16-pentazacyclononadec-18-yl]-3-phenylpropanamide IUPAC Name: (2R)-2-amino-N-[(3R,6S,9S,12R,15S,18R)-9-(4-aminobutyl)-15-benzyl-3-(hydrazinecarbonyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadec-18-yl]-3-phenylpropanamide Traditional Name: (2R)-2-amino-N-[(3R,6S,9S,12R,15S,18R)-9-(4-aminobutyl)-15-benzyl-3-carbazoyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaketo-1-thia-4,7,10,13,16-pentazacyclononadec-18-yl]-3-phenyl-propionamide Formula: C45H59N11O8S MolecularWeight: 914.08386

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NN)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)NN)O

InChI

InChI=1S/C45H59N11O8S/c1-26(57)38-45(64)54-37(44(63)56-48)25-65-24-36(53-39(58)31(47)20-27-12-4-2-5-13-27)43(62)51-34(21-28-14-6-3-7-15-28)41(60)52-35(22-29-23-49-32-17-9-8-16-30(29)32)42(61)50-33(40(59)55-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,49,57H,10-11,18-22,24-25,46-48H2,1H3,(H,50,61)(H,51,62)(H,52,60)(H,53,58)(H,54,64)(H,55,59)(H,56,63)/t26-,31-,33+,34+,35-,36+,37+,38+/m1/s1