[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C42H50IN5O9 — CID 163413578

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 163413578) has the molecular formula C42H50IN5O9 and a molecular weight of 895.79 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 163413578
• Molecular Formula: C42H50IN5O9
• Molecular Weight: 895.79 g/mol
• Exact Mass: 895.27
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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(c3ccc(C(=O)OCOC(=O)C(C)(C)I)cc3)CC2)cc(C)c1O
• InChI: InChI=1S/C42H50IN5O9/c1-27-23-29(24-28(2)36(27)49)25-35(57-41(54)47-16-14-33(15-17-47)48-18-13-30-7-5-6-8-34(30)44-40(48)53)37(50)46-21-19-45(20-22-46)32-11-9-31(10-12-32)38(51)55-26-56-39(52)42(3,4)43/h5-12,23-24,33,35,49H,13-22,25-26H2,1-4H3,(H,44,53)/t35-/m1/s1
• InChIKey: ACNLWRXGUNSDNK-PGUFJCEWSA-N
• XLogP: 5.83
• TPSA: 158.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 163413578) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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(c3ccc(C(=O)OCOC(=O)C(C)(C)I)cc3)CC2)cc(C)c1O.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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 ACNLWRXGUNSDNK-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H50IN5O9/c1-27-23-29(24-28(2)36(27)49)25-35(57-41(54)47-16-14-33(15-17-47)48-18-13-30-7-5-6-8-34(30)44-40(48)53)37(50)46-21-19-45(20-22-46)32-11-9-31(10-12-32)38(51)55-26-56-39(52)42(3,4)43/h5-12,23-24,33,35,49H,13-22,25-26H2,1-4H3,(H,44,53)/t35-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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 895.79 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-[(2-iodo-2-methylpropanoyl)oxymethoxycarbonyl]phenyl]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 163413578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).