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

C35H46BrN7O7 — CID 87347155

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

[3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 87347155) has the molecular formula C35H46BrN7O7 and a molecular weight of 756.70 g/mol. Its IUPAC name is [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-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: [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 87347155
• Molecular Formula: C35H46BrN7O7
• Molecular Weight: 756.70 g/mol
• Exact Mass: 755.26
• IUPAC Name: [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)NO)CCN1C1CCN(C(=O)C(Cc2ccc(O)c(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C35H46BrN7O7/c1-23-22-41(34(47)38-49)18-19-42(23)26-9-13-39(14-10-26)32(45)31(21-24-6-7-30(44)28(36)20-24)50-35(48)40-15-11-27(12-16-40)43-17-8-25-4-2-3-5-29(25)37-33(43)46/h2-7,20,23,26-27,31,44,49H,8-19,21-22H2,1H3,(H,37,46)(H,38,47)/t23-,31?/m1/s1
• InChIKey: MMWOFDHIHVLTFJ-WNEYBHKTSA-N
• XLogP: 3.85
• TPSA: 158.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.70
LogP ≤ 5	3.85
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 [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-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 [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 87347155) is [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-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 [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-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 [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is C[C@@H]1CN(C(=O)NO)CCN1C1CCN(C(=O)C(Cc2ccc(O)c(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

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

The InChIKey is MMWOFDHIHVLTFJ-WNEYBHKTSA-N. The full InChI is InChI=1S/C35H46BrN7O7/c1-23-22-41(34(47)38-49)18-19-42(23)26-9-13-39(14-10-26)32(45)31(21-24-6-7-30(44)28(36)20-24)50-35(48)40-15-11-27(12-16-40)43-17-8-25-4-2-3-5-29(25)37-33(43)46/h2-7,20,23,26-27,31,44,49H,8-19,21-22H2,1H3,(H,37,46)(H,38,47)/t23-,31?/m1/s1.

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

[3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-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 756.70 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-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 87347155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).