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

Systemtic Name: [(2S)-1-[[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-bis(oxidanylidene)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-methyl-azanium Openeye Name: [(1S)-1-[[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]-3-methyl-butyl]-methyl-ammonium CAS Name: [(2S)-1-[[(6aS,8S)-2-[4-(methylthio)phenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylammonium IUPAC Name: [(2S)-1-[[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium Traditional Name: [(1S)-1-[[(6aS,8S)-6,12-diketo-2-[4-(methylthio)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]-3-methyl-butyl]-methyl-ammonium Formula: C27H35N4O3S+ MolecularWeight: 495.6568

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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)[NH2+]C

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)[NH2+]C

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)/p+1/t19-,23-,24-/m0/s1