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

C34H40N4O4 — CID 57028760

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

N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide (PubChem CID 57028760) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide.

Molecular Properties

• Compound Name: N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide
• PubChem CID: 57028760
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide
• SMILES: CC(C)C[C@H](NC(=O)C(CCCOc1ccccc1)Cc1cccc2ccccc12)C(=O)C(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C34H40N4O4/c1-23(2)18-31(33(40)32(39)30(35)20-27-21-36-22-37-27)38-34(41)26(13-9-17-42-28-14-4-3-5-15-28)19-25-12-8-11-24-10-6-7-16-29(24)25/h3-8,10-12,14-16,21-23,26,30-31H,9,13,17-20,35H2,1-2H3,(H,36,37)(H,38,41)/t26?,30-,31-/m0/s1
• InChIKey: PSLIPCFYLIAOKH-GIMKPLNSSA-N
• XLogP: 4.82
• TPSA: 127.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

The IUPAC name of N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide (CID 57028760) is N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide.

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

The canonical SMILES for N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide is CC(C)C[C@H](NC(=O)C(CCCOc1ccccc1)Cc1cccc2ccccc12)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-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

The InChIKey is PSLIPCFYLIAOKH-GIMKPLNSSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-23(2)18-31(33(40)32(39)30(35)20-27-21-36-22-37-27)38-34(41)26(13-9-17-42-28-14-4-3-5-15-28)19-25-12-8-11-24-10-6-7-16-29(24)25/h3-8,10-12,14-16,21-23,26,30-31H,9,13,17-20,35H2,1-2H3,(H,36,37)(H,38,41)/t26?,30-,31-/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-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide has a molecular weight of 568.72 g/mol, XLogP of 4.82, 16 rotatable bonds, 3 hydrogen bond donors, and 6 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-(naphthalen-1-ylmethyl)-5-phenoxypentanamide is sourced from PubChem (CID 57028760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).