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

Systemtic Name: (4R,7S,10R,13S,16S)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-16-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetrakis(oxidanylidene)-10-(phenylmethyl)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Openeye Name: (4R,7S,10R,13S,16S)-16-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-10-benzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-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: (4R,7S,10R,13S,16S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-13-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-10-(phenylmethyl)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide IUPAC Name: (4R,7S,10R,13S,16S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-benzyl-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: (4R,7S,10R,13S,16S)-16-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-10-benzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-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: C45H53N11O8S2 MolecularWeight: 940.10122

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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=CC=C4)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=CC=C4)CC5=CN=CN5)NC(=O)[C@@H](CC6=CC=CC=C6)N)O

InChI

InChI=1S/C45H53N11O8S2/c1-25(57)38(39(47)58)56-45(64)37-23-66-65-22-36(54-40(59)31(46)16-26-10-4-2-5-11-26)44(63)53-35(19-29-21-48-24-50-29)43(62)51-33(17-27-12-6-3-7-13-27)41(60)52-34(42(61)55-37)18-28-20-49-32-15-9-8-14-30(28)32/h2-15,20-21,24-25,31,33-38,49,57H,16-19,22-23,46H2,1H3,(H2,47,58)(H,48,50)(H,51,62)(H,52,60)(H,53,63)(H,54,59)(H,55,61)(H,56,64)/t25-,31-,33-,34+,35+,36-,37+,38+/m1/s1