(3S)-3-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-[[(1R)-2-[[(1S)-1-benzyl-2-[[(1S)-3-hydroxy-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-[[(1R)-2-[[(1S)-1-benzyl-2-[[(1S)-3-hydroxy-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-3-keto-propyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-keto-butyric acid Formula: C52H67N9O14S MolecularWeight: 1074.20528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

InChI

InChI=1S/C52H67N9O14S/c1-27(2)18-36(57-49(71)39(23-43(63)64)55-45(67)34(53)22-31-25-54-35-13-9-8-12-33(31)35)46(68)56-37(19-28(3)4)47(69)61-42(26-76)51(73)58-38(20-29-10-6-5-7-11-29)48(70)59-40(24-44(65)66)50(72)60-41(52(74)75)21-30-14-16-32(62)17-15-30/h5-17,25,27-28,34,36-42,54,62,76H,18-24,26,53H2,1-4H3,(H,55,67)(H,56,68)(H,57,71)(H,58,73)(H,59,70)(H,60,72)(H,61,69)(H,63,64)(H,65,66)(H,74,75)/t34-,36-,37-,38-,39-,40-,41-,42-/m0/s1