cyclohexyl (3S)-3-[2-[[(2S)-5-[[azanyl-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoyl]amino]ethanoylamino]-4-[[2-[(4-methylphenyl)methylsulfanyl]phenyl]amino]-4-oxidanylidene-butanoate

Systemtic Name: cyclohexyl (3S)-3-[2-[[(2S)-5-[[azanyl-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoyl]amino]ethanoylamino]-4-[[2-[(4-methylphenyl)methylsulfanyl]phenyl]amino]-4-oxidanylidene-butanoate Openeye Name: cyclohexyl (3S)-3-[[2-[[(2S)-5-[[amino-(p-tolylsulfonylamino)methylene]amino]-2-(methylamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[2-(p-tolylmethylsulfanyl)anilino]butanoate CAS Name: (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(methylamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[2-[(4-methylphenyl)methylthio]anilino]-4-oxobutanoic acid cyclohexyl ester IUPAC Name: cyclohexyl (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoyl]amino]acetyl]amino]-4-[2-[(4-methylphenyl)methylsulfanyl]anilino]-4-oxobutanoate Traditional Name: (3S)-3-[[2-[[(2S)-5-[[amino-(tosylamino)methylene]amino]-2-(methylamino)pentanoyl]amino]acetyl]amino]-4-keto-4-[2-[(4-methylbenzyl)thio]anilino]butyric acid cyclohexyl ester Formula: C40H53N7O7S2 MolecularWeight: 808.02152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=CC=CC=C2NC(=O)C(CC(=O)OC3CCCCC3)NC(=O)CNC(=O)C(CCCN=C(N)NS(=O)(=O)C4=CC=C(C=C4)C)NC

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=CC=CC=C2NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CNC(=O)[C@H](CCCN=C(N)NS(=O)(=O)C4=CC=C(C=C4)C)NC

InChI

InChI=1S/C40H53N7O7S2/c1-27-15-19-29(20-16-27)26-55-35-14-8-7-12-32(35)46-39(51)34(24-37(49)54-30-10-5-4-6-11-30)45-36(48)25-44-38(50)33(42-3)13-9-23-43-40(41)47-56(52,53)31-21-17-28(2)18-22-31/h7-8,12,14-22,30,33-34,42H,4-6,9-11,13,23-26H2,1-3H3,(H,44,50)(H,45,48)(H,46,51)(H3,41,43,47)/t33-,34-/m0/s1