(2S)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-bis(oxidanylidene)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methyl-2-(methylamino)pentanamide

Systemtic Name: (2S)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-bis(oxidanylidene)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methyl-2-(methylamino)pentanamide Openeye Name: (2S)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methyl-2-(methylamino)pentanamide CAS Name: (2S)-N-[(6aS,8S)-2-[4-(methylthio)phenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methyl-2-(methylamino)pentanamide IUPAC Name: (2S)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methyl-2-(methylamino)pentanamide Traditional Name: (2S)-N-[(6aS,8S)-6,12-diketo-2-[4-(methylthio)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methyl-2-(methylamino)valeramide Formula: C27H34N4O3S MolecularWeight: 494.64886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC1CCN2C(C1)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=C(C=C4)SC)NC

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@H]1CCN2[C@@H](C1)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=C(C=C4)SC)NC

InChI

InChI=1S/C27H34N4O3S/c1-16(2)13-23(28-3)25(32)29-19-11-12-31-24(15-19)26(33)30-22-10-7-18(14-21(22)27(31)34)17-5-8-20(35-4)9-6-17/h5-10,14,16,19,23-24,28H,11-13,15H2,1-4H3,(H,29,32)(H,30,33)/t19-,23-,24-/m0/s1