benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate

C31H43N3O7 — CID 123991737

About benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate

benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate (PubChem CID 123991737) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
• PubChem CID: 123991737
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
• SMILES: COCCCC(NC(=O)CCC(NC(=O)CCCCCN)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H43N3O7/c1-39-21-11-16-26(30(37)40-22-24-12-5-2-6-13-24)33-29(36)19-18-27(34-28(35)17-9-4-10-20-32)31(38)41-23-25-14-7-3-8-15-25/h2-3,5-8,12-15,26-27H,4,9-11,16-23,32H2,1H3,(H,33,36)(H,34,35)
• InChIKey: HVZWQMZHVIXFCW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate?

The IUPAC name of benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate (CID 123991737) is benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate.

What is the SMILES notation for benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate?

The canonical SMILES for benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate is COCCCC(NC(=O)CCC(NC(=O)CCCCCN)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate?

The InChIKey is HVZWQMZHVIXFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-39-21-11-16-26(30(37)40-22-24-12-5-2-6-13-24)33-29(36)19-18-27(34-28(35)17-9-4-10-20-32)31(38)41-23-25-14-7-3-8-15-25/h2-3,5-8,12-15,26-27H,4,9-11,16-23,32H2,1H3,(H,33,36)(H,34,35).

What are the key properties of benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate?

benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate has a molecular weight of 569.70 g/mol, XLogP of 3.17, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 123991737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).