2-[[2-[[2-[[2-[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[2-[[2-[[2-[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propionic acid Formula: C46H58N8O11S2 MolecularWeight: 963.12972

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C46H58N8O11S2/c1-27(56)49-36(21-29-13-15-31(57)16-14-29)43(61)51-34(17-19-66-2)41(59)48-25-40(58)50-37(23-30-24-47-33-12-8-7-11-32(30)33)44(62)52-35(18-20-67-3)42(60)54-39(26-55)45(63)53-38(46(64)65)22-28-9-5-4-6-10-28/h4-16,24,34-39,47,55,57H,17-23,25-26H2,1-3H3,(H,48,59)(H,49,56)(H,50,58)(H,51,61)(H,52,62)(H,53,63)(H,54,60)(H,64,65)