N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C33H36Br2N8O3 — CID 11721849

About N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11721849) has the molecular formula C33H36Br2N8O3 and a molecular weight of 752.51 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
• PubChem CID: 11721849
• Molecular Formula: C33H36Br2N8O3
• Molecular Weight: 752.51 g/mol
• Exact Mass: 750.13
• IUPAC Name: N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
• SMILES: Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1Br
• InChI: InChI=1S/C33H36Br2N8O3/c34-26-18-22(19-27(35)30(26)36)20-28(31(44)41-16-14-40(15-17-41)24-6-10-37-11-7-24)38-32(45)42-12-8-25(9-13-42)43-21-29(39-33(43)46)23-4-2-1-3-5-23/h1-7,10-11,18-19,21,25,28H,8-9,12-17,20,36H2,(H,38,45)(H,39,46)/t28-/m1/s1
• InChIKey: QFDSEEOHCILHLB-MUUNZHRXSA-N
• XLogP: 4.65
• TPSA: 132.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11721849) is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1Br.

What is the InChIKey of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The InChIKey is QFDSEEOHCILHLB-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H36Br2N8O3/c34-26-18-22(19-27(35)30(26)36)20-28(31(44)41-16-14-40(15-17-41)24-6-10-37-11-7-24)38-32(45)42-12-8-25(9-13-42)43-21-29(39-33(43)46)23-4-2-1-3-5-23/h1-7,10-11,18-19,21,25,28H,8-9,12-17,20,36H2,(H,38,45)(H,39,46)/t28-/m1/s1.

What are the key properties of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 752.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11721849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).