N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide

C32H42N4O3 — CID 56622283

About N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide

N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide (PubChem CID 56622283) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide.

Molecular Properties

• Compound Name: N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide
• PubChem CID: 56622283
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide
• SMILES: CC(C)C[C@H](NC(=O)C(CCCCCc1ccccc1)Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C32H42N4O3/c1-23(2)18-29(31(38)30(37)28(33)20-27-21-34-22-35-27)36-32(39)26(19-25-15-9-4-10-16-25)17-11-5-8-14-24-12-6-3-7-13-24/h3-4,6-7,9-10,12-13,15-16,21-23,26,28-29H,5,8,11,14,17-20,33H2,1-2H3,(H,34,35)(H,36,39)/t26?,28-,29-/m0/s1
• InChIKey: XESHGWHCWNHZOJ-DBESADCWSA-N
• XLogP: 4.61
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide?

The IUPAC name of N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide (CID 56622283) is N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide.

What is the SMILES notation for N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide?

The canonical SMILES for N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide is CC(C)C[C@H](NC(=O)C(CCCCCc1ccccc1)Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1cnc[nH]1.

What is the InChIKey of N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide?

The InChIKey is XESHGWHCWNHZOJ-DBESADCWSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-23(2)18-29(31(38)30(37)28(33)20-27-21-34-22-35-27)36-32(39)26(19-25-15-9-4-10-16-25)17-11-5-8-14-24-12-6-3-7-13-24/h3-4,6-7,9-10,12-13,15-16,21-23,26,28-29H,5,8,11,14,17-20,33H2,1-2H3,(H,34,35)(H,36,39)/t26?,28-,29-/m0/s1.

What are the key properties of N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide?

N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide has a molecular weight of 530.71 g/mol, XLogP of 4.61, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide is sourced from PubChem (CID 56622283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).