5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide

C32H38N4O3 — CID 93142319

About 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide

5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide (PubChem CID 93142319) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
• PubChem CID: 93142319
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
• SMILES: CC[C@H](C(=O)N1CCCN(c2ccc(NC(C)=O)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C32H38N4O3/c1-4-28(26-14-9-6-10-15-26)32(39)36-19-11-18-35(20-21-36)30-17-16-27(33-24(2)37)22-29(30)31(38)34(3)23-25-12-7-5-8-13-25/h5-10,12-17,22,28H,4,11,18-21,23H2,1-3H3,(H,33,37)/t28-/m0/s1
• InChIKey: NRWZUAXJETXUTH-NDEPHWFRSA-N
• XLogP: 5.15
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The IUPAC name of 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide (CID 93142319) is 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide.

What is the SMILES notation for 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The canonical SMILES for 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide is CC[C@H](C(=O)N1CCCN(c2ccc(NC(C)=O)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1.

What is the InChIKey of 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The InChIKey is NRWZUAXJETXUTH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-4-28(26-14-9-6-10-15-26)32(39)36-19-11-18-35(20-21-36)30-17-16-27(33-24(2)37)22-29(30)31(38)34(3)23-25-12-7-5-8-13-25/h5-10,12-17,22,28H,4,11,18-21,23H2,1-3H3,(H,33,37)/t28-/m0/s1.

What are the key properties of 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide has a molecular weight of 526.68 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 93142319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).