N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide

C28H35N5O4 — CID 25357511

About N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide

N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide (PubChem CID 25357511) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide
• PubChem CID: 25357511
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)CNCCCn1ccnc1
• InChI: InChI=1S/C28H35N5O4/c1-4-20(2)26(25(34)18-29-14-7-16-33-17-15-30-19-33)32-28(36)23-8-5-6-9-24(23)31-27(35)21-10-12-22(37-3)13-11-21/h5-6,8-13,15,17,19-20,26,29H,4,7,14,16,18H2,1-3H3,(H,31,35)(H,32,36)/t20-,26-/m0/s1
• InChIKey: XPIBPADBURGDKU-FNZWTVRRSA-N
• XLogP: 3.54
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide?

The IUPAC name of N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide (CID 25357511) is N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide.

What is the SMILES notation for N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide?

The canonical SMILES for N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)CNCCCn1ccnc1.

What is the InChIKey of N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide?

The InChIKey is XPIBPADBURGDKU-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-4-20(2)26(25(34)18-29-14-7-16-33-17-15-30-19-33)32-28(36)23-8-5-6-9-24(23)31-27(35)21-10-12-22(37-3)13-11-21/h5-6,8-13,15,17,19-20,26,29H,4,7,14,16,18H2,1-3H3,(H,31,35)(H,32,36)/t20-,26-/m0/s1.

What are the key properties of N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide?

N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide has a molecular weight of 505.62 g/mol, XLogP of 3.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide is sourced from PubChem (CID 25357511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).