(4S,7S,10R,13S,16S)-N-[(2S,3S)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-16-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-10-[(4-chlorophenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

Systemtic Name: (4S,7S,10R,13S,16S)-N-[(2S,3S)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-16-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-10-[(4-chlorophenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Openeye Name: (4S,7S,10R,13S,16S)-16-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S,2S)-1-carbamoyl-2-hydroxy-propyl]-10-[(4-chlorophenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide CAS Name: (4S,7S,10R,13S,16S)-N-[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-10-[(4-chlorophenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide IUPAC Name: (4S,7S,10R,13S,16S)-N-[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[(4-chlorophenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Traditional Name: (4S,7S,10R,13S,16S)-16-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S,2S)-1-carbamoyl-2-hydroxy-propyl]-10-(4-chlorobenzyl)-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraketo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Formula: C45H52ClN11O8S2 MolecularWeight: 974.54628

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)Cl)CC5=CN=CN5)NC(=O)C(CC6=CC=CC=C6)N)O

Isomeric SMILES

C[C@@H]([C@@H](C(=O)N)NC(=O)[C@H]1CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)Cl)CC5=CN=CN5)NC(=O)[C@@H](CC6=CC=CC=C6)N)O

InChI

InChI=1S/C45H52ClN11O8S2/c1-24(58)38(39(48)59)57-45(65)37-22-67-66-21-36(55-40(60)31(47)15-25-7-3-2-4-8-25)44(64)54-35(18-29-20-49-23-51-29)43(63)52-33(16-26-11-13-28(46)14-12-26)41(61)53-34(42(62)56-37)17-27-19-50-32-10-6-5-9-30(27)32/h2-14,19-20,23-24,31,33-38,50,58H,15-18,21-22,47H2,1H3,(H2,48,59)(H,49,51)(H,52,63)(H,53,61)(H,54,64)(H,55,60)(H,56,62)(H,57,65)/t24-,31+,33+,34-,35-,36+,37+,38-/m0/s1