4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide

C34H44N6O2 — CID 10144555

About 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide

4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide (PubChem CID 10144555) has the molecular formula C34H44N6O2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide
• PubChem CID: 10144555
• Molecular Formula: C34H44N6O2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.35
• IUPAC Name: 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide
• SMILES: CCC(CC)NCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2ccccc12
• InChI: InChI=1S/C34H44N6O2/c1-4-28(5-2)36-19-9-14-31(34(42)39-24(3)29-13-8-11-26-10-6-7-12-30(26)29)40-33(41)27-17-15-25(16-18-27)22-35-23-32-37-20-21-38-32/h6-8,10-13,15-18,20-21,24,28,31,35-36H,4-5,9,14,19,22-23H2,1-3H3,(H,37,38)(H,39,42)(H,40,41)/t24?,31-/m0/s1
• InChIKey: WDWYZWMKTTUSJB-KEASEGHRSA-N
• XLogP: 5.39
• TPSA: 110.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide?

The IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide (CID 10144555) is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide.

What is the SMILES notation for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide?

The canonical SMILES for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide is CCC(CC)NCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2ccccc12.

What is the InChIKey of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide?

The InChIKey is WDWYZWMKTTUSJB-KEASEGHRSA-N. The full InChI is InChI=1S/C34H44N6O2/c1-4-28(5-2)36-19-9-14-31(34(42)39-24(3)29-13-8-11-26-10-6-7-12-30(26)29)40-33(41)27-17-15-25(16-18-27)22-35-23-32-37-20-21-38-32/h6-8,10-13,15-18,20-21,24,28,31,35-36H,4-5,9,14,19,22-23H2,1-3H3,(H,37,38)(H,39,42)(H,40,41)/t24?,31-/m0/s1.

What are the key properties of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide?

4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide has a molecular weight of 568.77 g/mol, XLogP of 5.39, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide is sourced from PubChem (CID 10144555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).