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

C37H40N4O3 — CID 98337892

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

5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide (PubChem CID 98337892) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
• PubChem CID: 98337892
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
• SMILES: CC[C@@H](C(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C37H40N4O3/c1-3-32(29-16-9-5-10-17-29)37(44)41-23-13-22-40(24-25-41)34-21-20-31(38-35(42)30-18-11-6-12-19-30)26-33(34)36(43)39(2)27-28-14-7-4-8-15-28/h4-12,14-21,26,32H,3,13,22-25,27H2,1-2H3,(H,38,42)/t32-/m1/s1
• InChIKey: HFUJWQXBPPLTSM-JGCGQSQUSA-N
• XLogP: 6.44
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.44
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-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The IUPAC name of 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide (CID 98337892) is 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide.

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

The canonical SMILES for 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide is CC[C@@H](C(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1.

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

The InChIKey is HFUJWQXBPPLTSM-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-3-32(29-16-9-5-10-17-29)37(44)41-23-13-22-40(24-25-41)34-21-20-31(38-35(42)30-18-11-6-12-19-30)26-33(34)36(43)39(2)27-28-14-7-4-8-15-28/h4-12,14-21,26,32H,3,13,22-25,27H2,1-2H3,(H,38,42)/t32-/m1/s1.

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

5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide has a molecular weight of 588.75 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 98337892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).