(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C52H65N11O16S MolecularWeight: 1132.2016

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)N

InChI

InChI=1S/C52H65N11O16S/c1-27(44(70)58-36(17-18-80-3)47(73)62-40(24-43(68)69)51(77)63-41(52(78)79)21-31-11-15-34(65)16-12-31)57-49(75)38(22-32-25-54-26-55-32)59-45(71)28(2)56-48(74)37(20-30-9-13-33(64)14-10-30)61-50(76)39(23-42(66)67)60-46(72)35(53)19-29-7-5-4-6-8-29/h4-16,25-28,35-41,64-65H,17-24,53H2,1-3H3,(H,54,55)(H,56,74)(H,57,75)(H,58,70)(H,59,71)(H,60,72)(H,61,76)(H,62,73)(H,63,77)(H,66,67)(H,68,69)(H,78,79)/t27-,28-,35-,36-,37-,38-,39-,40-,41-/m0/s1