N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride

C35H37Cl2N3O2 — CID 118411699

About N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride

N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride (PubChem CID 118411699) has the molecular formula C35H37Cl2N3O2 and a molecular weight of 602.61 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
• PubChem CID: 118411699
• Molecular Formula: C35H37Cl2N3O2
• Molecular Weight: 602.61 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
• SMILES: Cl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H36ClN3O2.ClH/c36-30-20-14-25(15-21-30)24-38-35(41)32(13-7-8-22-37-33-23-31(33)28-11-5-2-6-12-28)39-34(40)29-18-16-27(17-19-29)26-9-3-1-4-10-26;/h1-6,9-12,14-21,31-33,37H,7-8,13,22-24H2,(H,38,41)(H,39,40);1H/t31-,32?,33+;/m0./s1
• InChIKey: RIAXAOZRBVBBNJ-YVWZOWDPSA-N
• XLogP: 7.16
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?

The IUPAC name of N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride (CID 118411699) is N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride.

What is the SMILES notation for N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?

The canonical SMILES for N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride is Cl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?

The InChIKey is RIAXAOZRBVBBNJ-YVWZOWDPSA-N. The full InChI is InChI=1S/C35H36ClN3O2.ClH/c36-30-20-14-25(15-21-30)24-38-35(41)32(13-7-8-22-37-33-23-31(33)28-11-5-2-6-12-28)39-34(40)29-18-16-27(17-19-29)26-9-3-1-4-10-26;/h1-6,9-12,14-21,31-33,37H,7-8,13,22-24H2,(H,38,41)(H,39,40);1H/t31-,32?,33+;/m0./s1.

What are the key properties of N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?

N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride has a molecular weight of 602.61 g/mol, XLogP of 7.16, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 118411699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).