6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide

C36H54N4O4 — CID 167639117

About 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide

6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide (PubChem CID 167639117) has the molecular formula C36H54N4O4 and a molecular weight of 606.85 g/mol. Its IUPAC name is 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide.

Molecular Properties

• Compound Name: 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide
• PubChem CID: 167639117
• Molecular Formula: C36H54N4O4
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.41
• IUPAC Name: 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide
• SMILES: CCCC(C)NC(=O)NC(C)CCCCNC(=O)CCCC(=O)C(Cc1ccccc1)NC(=O)C(CC)Cc1ccccc1
• InChI: InChI=1S/C36H54N4O4/c1-5-16-27(3)38-36(44)39-28(4)17-13-14-24-37-34(42)23-15-22-33(41)32(26-30-20-11-8-12-21-30)40-35(43)31(6-2)25-29-18-9-7-10-19-29/h7-12,18-21,27-28,31-32H,5-6,13-17,22-26H2,1-4H3,(H,37,42)(H,40,43)(H2,38,39,44)
• InChIKey: MXRQVWXGCFSURW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide?

The IUPAC name of 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide (CID 167639117) is 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide.

What is the SMILES notation for 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide?

The canonical SMILES for 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide is CCCC(C)NC(=O)NC(C)CCCCNC(=O)CCCC(=O)C(Cc1ccccc1)NC(=O)C(CC)Cc1ccccc1.

What is the InChIKey of 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide?

The InChIKey is MXRQVWXGCFSURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O4/c1-5-16-27(3)38-36(44)39-28(4)17-13-14-24-37-34(42)23-15-22-33(41)32(26-30-20-11-8-12-21-30)40-35(43)31(6-2)25-29-18-9-7-10-19-29/h7-12,18-21,27-28,31-32H,5-6,13-17,22-26H2,1-4H3,(H,37,42)(H,40,43)(H2,38,39,44).

What are the key properties of 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide?

6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide has a molecular weight of 606.85 g/mol, XLogP of 5.89, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide is sourced from PubChem (CID 167639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).