(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(4R,7R)-7-(1H-indol-3-ylmethyl)-7-methyl-6,9-bis(oxidanylidene)-1,2-dithia-5,8-diazacyclotridec-4-yl]carbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(4R,7R)-7-(1H-indol-3-ylmethyl)-7-methyl-6,9-bis(oxidanylidene)-1,2-dithia-5,8-diazacyclotridec-4-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(4R,7R)-7-(1H-indol-3-ylmethyl)-7-methyl-6,9-dioxo-1,2-dithia-5,8-diazacyclotridecane-4-carbonyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[[(4R,7R)-7-(1H-indol-3-ylmethyl)-7-methyl-6,9-dioxo-1,2-dithia-5,8-diazacyclotridec-4-yl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(4R,7R)-7-(1H-indol-3-ylmethyl)-7-methyl-6,9-dioxo-1,2-dithia-5,8-diazacyclotridecane-4-carbonyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(4R,7R)-7-(1H-indol-3-ylmethyl)-6,9-diketo-7-methyl-1,2-dithia-5,8-diazacyclotridecane-4-carbonyl]amino]-4-keto-butyric acid Formula: C33H40N6O7S2 MolecularWeight: 696.8367

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=O)NC(CSSCCCCC(=O)N1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)CC3=CNC4=CC=CC=C43

Isomeric SMILES

C[C@]1(C(=O)N[C@@H](CSSCCCCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)CC3=CNC4=CC=CC=C43

InChI

InChI=1S/C33H40N6O7S2/c1-33(17-21-18-35-23-12-6-5-11-22(21)23)32(46)38-26(19-48-47-14-8-7-13-27(40)39-33)31(45)37-25(16-28(41)42)30(44)36-24(29(34)43)15-20-9-3-2-4-10-20/h2-6,9-12,18,24-26,35H,7-8,13-17,19H2,1H3,(H2,34,43)(H,36,44)(H,37,45)(H,38,46)(H,39,40)(H,41,42)/t24-,25-,26-,33+/m0/s1