[1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H51N7O7 — CID 87348188

About [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 87348188) has the molecular formula C37H51N7O7 and a molecular weight of 705.86 g/mol. Its IUPAC name is [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 87348188
• Molecular Formula: C37H51N7O7
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.38
• IUPAC Name: [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)NO)C[C@H]3C)CC2)cc(C)c1O
• InChI: InChI=1S/C37H51N7O7/c1-24-20-27(21-25(2)33(24)45)22-32(34(46)40-13-9-29(10-14-40)43-19-18-42(23-26(43)3)36(48)39-50)51-37(49)41-15-11-30(12-16-41)44-17-8-28-6-4-5-7-31(28)38-35(44)47/h4-7,20-21,26,29-30,32,45,50H,8-19,22-23H2,1-3H3,(H,38,47)(H,39,48)/t26-,32?/m1/s1
• InChIKey: BHCJOQZJWHYMFB-PSPFREQMSA-N
• XLogP: 3.71
• TPSA: 158.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 87348188) is [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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 [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)NO)C[C@H]3C)CC2)cc(C)c1O.

What is the InChIKey of [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is BHCJOQZJWHYMFB-PSPFREQMSA-N. The full InChI is InChI=1S/C37H51N7O7/c1-24-20-27(21-25(2)33(24)45)22-32(34(46)40-13-9-29(10-14-40)43-19-18-42(23-26(43)3)36(48)39-50)51-37(49)41-15-11-30(12-16-41)44-17-8-28-6-4-5-7-31(28)38-35(44)47/h4-7,20-21,26,29-30,32,45,50H,8-19,22-23H2,1-3H3,(H,38,47)(H,39,48)/t26-,32?/m1/s1.

What are the key properties of [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 705.86 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87348188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).