(3S)-3-azanyl-4-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-azanyl-4-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-amino-4-[[(1S)-2-[[(1R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-methyl-3-indolyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[(1S)-2-[[(1R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]hexanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C55H66N10O13 MolecularWeight: 1075.17174

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)N)NC(=O)C(CC4=CN(C5=CC=CC=C54)C)N

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)O)N)NC(=O)[C@H](CC4=CN(C5=CC=CC=C54)C)N

InChI

InChI=1S/C55H66N10O13/c1-3-4-18-40(59-49(72)38(56)27-35-31-65(2)45-19-12-11-17-37(35)45)52(75)63-44(29-48(70)71)54(77)62-43(25-33-15-9-6-10-16-33)55(78)64-46(67)30-58-51(74)41(24-32-13-7-5-8-14-32)61-53(76)42(26-34-20-22-36(66)23-21-34)60-50(73)39(57)28-47(68)69/h5-17,19-23,31,38-44,66H,3-4,18,24-30,56-57H2,1-2H3,(H,58,74)(H,59,72)(H,60,73)(H,61,76)(H,62,77)(H,63,75)(H,68,69)(H,70,71)(H,64,67,78)/t38-,39-,40-,41+,42-,43-,44-/m0/s1