(phenylmethyl) 2-[[2-[2-[2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate

Systemtic Name: (phenylmethyl) 2-[[2-[2-[2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate Openeye Name: benzyl 2-[[2-[[2-[[2-[[2-(benzyloxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[2-[[2-[[2-[[3-(4-hydroxyphenyl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[2-[[2-[[2-[[2-(benzyloxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid benzyl ester Formula: C42H47N5O9S MolecularWeight: 797.91568

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

CSCCC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C42H47N5O9S/c1-57-22-21-34(41(53)55-27-31-13-7-3-8-14-31)46-40(52)36(23-29-11-5-2-6-12-29)45-38(50)26-43-37(49)25-44-39(51)35(24-30-17-19-33(48)20-18-30)47-42(54)56-28-32-15-9-4-10-16-32/h2-20,34-36,48H,21-28H2,1H3,(H,43,49)(H,44,51)(H,45,50)(H,46,52)(H,47,54)