(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butyric acid Formula: C53H63N11O13S MolecularWeight: 1094.19822

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)N)N

Isomeric SMILES

CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)N)N

InChI

InChI=1S/C53H63N11O13S/c1-78-20-19-38(50(74)64-43(26-46(69)70)53(77)61-39(47(56)71)21-29-7-3-2-4-8-29)60-52(76)42(24-32-27-57-37-10-6-5-9-35(32)37)59-45(68)28-58-49(73)40(22-30-11-15-33(65)16-12-30)63-51(75)41(23-31-13-17-34(66)18-14-31)62-48(72)36(54)25-44(55)67/h2-18,27,36,38-43,57,65-66H,19-26,28,54H2,1H3,(H2,55,67)(H2,56,71)(H,58,73)(H,59,68)(H,60,76)(H,61,77)(H,62,72)(H,63,75)(H,64,74)(H,69,70)/t36-,38-,39-,40-,41-,42-,43-/m0/s1