N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C32H38N6O4 — CID 72754219

About N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 72754219) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
• PubChem CID: 72754219
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
• SMILES: CC(=O)N1CC(NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N(CC2CC2)CC1c1ccccc1
• InChI: InChI=1S/C32H38N6O4/c1-22(39)37-20-28(30(40)36(18-23-12-13-23)21-29(37)25-10-6-3-7-11-25)34-31(41)35-16-14-26(15-17-35)38-19-27(33-32(38)42)24-8-4-2-5-9-24/h2-11,19,23,26,28-29H,12-18,20-21H2,1H3,(H,33,42)(H,34,41)
• InChIKey: JNYQGDIHAYYITP-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 72754219) is N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is CC(=O)N1CC(NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N(CC2CC2)CC1c1ccccc1.

What is the InChIKey of N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The InChIKey is JNYQGDIHAYYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-22(39)37-20-28(30(40)36(18-23-12-13-23)21-29(37)25-10-6-3-7-11-25)34-31(41)35-16-14-26(15-17-35)38-19-27(33-32(38)42)24-8-4-2-5-9-24/h2-11,19,23,26,28-29H,12-18,20-21H2,1H3,(H,33,42)(H,34,41).

What are the key properties of N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?

N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 72754219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).