N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C36H44ClN7O3 — CID 58987908

About N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 58987908) has the molecular formula C36H44ClN7O3 and a molecular weight of 658.25 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 58987908
• Molecular Formula: C36H44ClN7O3
• Molecular Weight: 658.25 g/mol
• Exact Mass: 657.32
• IUPAC Name: N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CCc1cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(c3ccncc3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C36H44ClN7O3/c1-2-25-21-24(22-30(37)33(25)38)23-32(34(45)42-16-9-27(10-17-42)26-7-14-39-15-8-26)41-35(46)43-18-12-29(13-19-43)44-20-11-28-5-3-4-6-31(28)40-36(44)47/h3-8,14-15,21-22,27,29,32H,2,9-13,16-20,23,38H2,1H3,(H,40,47)(H,41,46)/t32-/m1/s1
• InChIKey: FRCMTWAECQKKOV-JGCGQSQUSA-N
• XLogP: 5.46
• TPSA: 123.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.25
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 58987908) is N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CCc1cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(c3ccncc3)CC2)cc(Cl)c1N.

What is the InChIKey of N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is FRCMTWAECQKKOV-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H44ClN7O3/c1-2-25-21-24(22-30(37)33(25)38)23-32(34(45)42-16-9-27(10-17-42)26-7-14-39-15-8-26)41-35(46)43-18-12-29(13-19-43)44-20-11-28-5-3-4-6-31(28)40-36(44)47/h3-8,14-15,21-22,27,29,32H,2,9-13,16-20,23,38H2,1H3,(H,40,47)(H,41,46)/t32-/m1/s1.

What are the key properties of N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 658.25 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 58987908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).