2-[(4R,7S,10S,13S,19S)-4-aminocarbonyl-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-7-(phenylmethyl)-19-[4-[(phenylmethylidene)amino]butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]ethanoic acid

Systemtic Name: 2-[(4R,7S,10S,13S,19S)-4-aminocarbonyl-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-7-(phenylmethyl)-19-[4-[(phenylmethylidene)amino]butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]ethanoic acid Openeye Name: 2-[(4R,7S,10S,13S,19S)-7-benzyl-19-[4-(benzylideneamino)butyl]-4-carbamoyl-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid CAS Name: 2-[(4R,7S,10S,13S,19S)-4-carbamoyl-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-7-(phenylmethyl)-19-[4-[(phenylmethylene)amino]butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid IUPAC Name: 2-[(4R,7S,10S,13S,19S)-7-benzyl-19-[4-(benzylideneamino)butyl]-4-carbamoyl-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid Traditional Name: 2-[(4R,7S,10S,13S,19S)-19-[4-(benzalamino)butyl]-7-benzyl-4-carbamoyl-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaketo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid Formula: C45H53N9O9S2 MolecularWeight: 928.08722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCCN=CC2=CC=CC=C2)CC(=O)O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)C(=O)N

Isomeric SMILES

C1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCCN=CC2=CC=CC=C2)CC(=O)O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C45H53N9O9S2/c46-41(59)37-27-65-64-20-18-38(55)50-33(17-9-10-19-47-24-29-13-5-2-6-14-29)42(60)49-26-39(56)51-36(23-40(57)58)45(63)53-35(22-30-25-48-32-16-8-7-15-31(30)32)44(62)52-34(43(61)54-37)21-28-11-3-1-4-12-28/h1-8,11-16,24-25,33-37,48H,9-10,17-23,26-27H2,(H2,46,59)(H,49,60)(H,50,55)(H,51,56)(H,52,62)(H,53,63)(H,54,61)(H,57,58)/t33-,34-,35-,36-,37-/m0/s1