tert-butyl 4-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-phenyl-propanoyl]amino]-2-[2-azanyl-3-[(4-methylphenyl)methylsulfanyl]propanoyl]-6-methylsulfanyl-3-oxidanylidene-2-(2-phenylethanoylamino)hexanoate

Systemtic Name: tert-butyl 4-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-phenyl-propanoyl]amino]-2-[2-azanyl-3-[(4-methylphenyl)methylsulfanyl]propanoyl]-6-methylsulfanyl-3-oxidanylidene-2-(2-phenylethanoylamino)hexanoate Openeye Name: tert-butyl 4-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-phenyl-propanoyl]amino]-2-[2-amino-3-(p-tolylmethylsulfanyl)propanoyl]-6-methylsulfanyl-3-oxo-2-[(2-phenylacetyl)amino]hexanoate CAS Name: 4-[[2-[(2-amino-3-methyl-1-oxopentyl)amino]-1-oxo-3-phenylpropyl]amino]-2-[2-amino-3-[(4-methylphenyl)methylthio]-1-oxopropyl]-6-(methylthio)-3-oxo-2-[(1-oxo-2-phenylethyl)amino]hexanoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-2-[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]-6-methylsulfanyl-3-oxo-2-[(2-phenylacetyl)amino]hexanoate Traditional Name: 2-[2-amino-3-[(4-methylbenzyl)thio]propanoyl]-4-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-phenyl-propanoyl]amino]-3-keto-6-(methylthio)-2-[(2-phenylacetyl)amino]hexanoic acid tert-butyl ester Formula: C45H61N5O7S2 MolecularWeight: 848.12514

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)C(C(=O)C(CSCC2=CC=C(C=C2)C)N)(C(=O)OC(C)(C)C)NC(=O)CC3=CC=CC=C3)N

Isomeric SMILES

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)C(C(=O)C(CSCC2=CC=C(C=C2)C)N)(C(=O)OC(C)(C)C)NC(=O)CC3=CC=CC=C3)N

InChI

InChI=1S/C45H61N5O7S2/c1-8-30(3)38(47)42(55)49-36(25-31-15-11-9-12-16-31)41(54)48-35(23-24-58-7)40(53)45(43(56)57-44(4,5)6,50-37(51)26-32-17-13-10-14-18-32)39(52)34(46)28-59-27-33-21-19-29(2)20-22-33/h9-22,30,34-36,38H,8,23-28,46-47H2,1-7H3,(H,48,54)(H,49,55)(H,50,51)