2-[[3-[(2S)-3-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanylidene-propyl]-1H-indol-2-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[3-[(2S)-3-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanylidene-propyl]-1H-indol-2-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[3-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]amino]-3-oxo-propyl]-1H-indol-2-yl]sulfanyl]acetic acid CAS Name: 2-[[3-[(2S)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-3-oxopropyl]-1H-indol-2-yl]thio]acetic acid IUPAC Name: 2-[[3-[(2S)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1H-indol-2-yl]sulfanyl]acetic acid Traditional Name: 2-[[3-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]amino]-3-keto-propyl]-1H-indol-2-yl]thio]acetic acid Formula: C33H44N6O6S MolecularWeight: 652.80406

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N)NC(=O)C(CC1=C(NC2=CC=CC=C21)SCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=C(NC2=CC=CC=C21)SCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C33H44N6O6S/c1-5-19(4)28(29(35)42)39-31(44)25(16-22-21-13-9-10-14-24(21)37-33(22)46-17-26(40)41)36-32(45)27(18(2)3)38-30(43)23(34)15-20-11-7-6-8-12-20/h6-14,18-19,23,25,27-28,37H,5,15-17,34H2,1-4H3,(H2,35,42)(H,36,45)(H,38,43)(H,39,44)(H,40,41)/t19-,23-,25-,27-,28-/m0/s1