[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C40H53ClN6O6 — CID 87347482

About [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 87347482) has the molecular formula C40H53ClN6O6 and a molecular weight of 749.35 g/mol. Its IUPAC name is [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 87347482
• Molecular Formula: C40H53ClN6O6
• Molecular Weight: 749.35 g/mol
• Exact Mass: 748.37
• IUPAC Name: [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(OC(C)(C)C)C(=C=O)C3)CC2)cc(C)c1Cl
• InChI: InChI=1S/C40H53ClN6O6/c1-27-22-29(23-28(2)36(27)41)24-35(37(49)44-20-18-43(19-21-44)32-13-17-47(33(25-32)26-48)53-40(3,4)5)52-39(51)45-14-11-31(12-15-45)46-16-10-30-8-6-7-9-34(30)42-38(46)50/h6-9,22-23,31-32,35H,10-21,24-25H2,1-5H3,(H,42,50)/t32?,35-/m1/s1
• InChIKey: GLLAIYRQLRHNQA-IJLUWNCYSA-N
• XLogP: 5.61
• TPSA: 114.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 87347482) is [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(OC(C)(C)C)C(=C=O)C3)CC2)cc(C)c1Cl.

What is the InChIKey of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is GLLAIYRQLRHNQA-IJLUWNCYSA-N. The full InChI is InChI=1S/C40H53ClN6O6/c1-27-22-29(23-28(2)36(27)41)24-35(37(49)44-20-18-43(19-21-44)32-13-17-47(33(25-32)26-48)53-40(3,4)5)52-39(51)45-14-11-31(12-15-45)46-16-10-30-8-6-7-9-34(30)42-38(46)50/h6-9,22-23,31-32,35H,10-21,24-25H2,1-5H3,(H,42,50)/t32?,35-/m1/s1.

What are the key properties of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 749.35 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-[4-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87347482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).