[4-[(2S)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxidanylidene-propyl]phenyl] isoquinoline-5-sulfonate

Systemtic Name: [4-[(2S)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxidanylidene-propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[(2S)-2-[tert-butoxycarbonyl(methyl)amino]-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxo-propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[(2S)-3-[4-(3,4-dichlorophenyl)-1-piperazinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-oxopropyl]phenyl] ester IUPAC Name: [4-[(2S)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[(2S)-2-[tert-butoxycarbonyl(methyl)amino]-3-[4-(3,4-dichlorophenyl)piperazino]-3-keto-propyl]phenyl] ester Formula: C34H36Cl2N4O6S MolecularWeight: 699.64384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N(C)C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC(=C(C=C5)Cl)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C34H36Cl2N4O6S/c1-34(2,3)45-33(42)38(4)30(32(41)40-18-16-39(17-19-40)25-10-13-28(35)29(36)21-25)20-23-8-11-26(12-9-23)46-47(43,44)31-7-5-6-24-22-37-15-14-27(24)31/h5-15,21-22,30H,16-20H2,1-4H3/t30-/m0/s1