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sulfo (3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate

sulfo (3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name:sulfo (3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate
Openeye Name:sulfo (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoate
CAS Name:(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid sulfo ester
IUPAC Name:sulfo (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
Traditional Name:(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-4-keto-butyric acid sulfo ester
Formula: C47H59N9O14S3
MolecularWeight: 1070.21826
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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(CC(=O)OS(=O)(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N


Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N


InChI

InChI=1S/C47H59N9O14S3/c1-27(57)51-37(22-29-13-15-31(58)16-14-29)45(64)53-34(17-19-71-2)43(62)50-26-40(59)52-38(23-30-25-49-33-12-8-7-11-32(30)33)46(65)54-35(18-20-72-3)44(63)56-39(24-41(60)70-73(67,68)69)47(66)55-36(42(48)61)21-28-9-5-4-6-10-28/h4-16,25,34-39,49,58H,17-24,26H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,59)(H,53,64)(H,54,65)(H,55,66)(H,56,63)(H,67,68,69)/t34-,35-,36-,37-,38-,39-/m0/s1


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