cyclohexyl (2S)-2-[2-[3-[[2-azanyl-3-(tert-butyldisulfanyl)propanoyl]-methyl-amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: cyclohexyl (2S)-2-[2-[3-[[2-azanyl-3-(tert-butyldisulfanyl)propanoyl]-methyl-amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoate Openeye Name: cyclohexyl (2S)-2-[[2-[3-[[2-amino-3-(tert-butyldisulfanyl)propanoyl]-methyl-amino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[2-[3-[[2-amino-3-(tert-butyldisulfanyl)-1-oxopropyl]-methylamino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxoethyl]amino]-4-(methylthio)butanoic acid cyclohexyl ester IUPAC Name: cyclohexyl (2S)-2-[[2-[3-[[2-amino-3-(tert-butyldisulfanyl)propanoyl]-methylamino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[2-[3-[[2-amino-3-(tert-butyldisulfanyl)propanoyl]-methyl-amino]-7-chloro-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-(methylthio)butyric acid cyclohexyl ester Formula: C36H48ClN5O5S3 MolecularWeight: 762.44482

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SSCC(C(=O)N(C)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)OC4CCCCC4)N

Isomeric SMILES

CC(C)(C)SSCC(C(=O)N(C)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(=O)N[C@@H](CCSC)C(=O)OC4CCCCC4)N

InChI

InChI=1S/C36H48ClN5O5S3/c1-36(2,3)50-49-22-27(38)33(44)41(4)32-34(45)42(29-17-16-24(37)20-26(29)31(40-32)23-12-8-6-9-13-23)21-30(43)39-28(18-19-48-5)35(46)47-25-14-10-7-11-15-25/h6,8-9,12-13,16-17,20,25,27-28,32H,7,10-11,14-15,18-19,21-22,38H2,1-5H3,(H,39,43)/t27?,28-,32?/m0/s1