2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid

C30H34N4O5 — CID 146661180

About 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid

2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid (PubChem CID 146661180) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
• PubChem CID: 146661180
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
• SMILES: O=C(CCCCc1ccc2c(n1)NCCC2)NCCC(NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C30H34N4O5/c35-27(14-5-4-10-23-16-15-21-9-7-18-32-28(21)33-23)31-19-17-26(30(37)38)34-29(36)22-8-6-13-25(20-22)39-24-11-2-1-3-12-24/h1-3,6,8,11-13,15-16,20,26H,4-5,7,9-10,14,17-19H2,(H,31,35)(H,32,33)(H,34,36)(H,37,38)
• InChIKey: AXLGPPMDUCUXLN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The IUPAC name of 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid (CID 146661180) is 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The canonical SMILES for 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid is O=C(CCCCc1ccc2c(n1)NCCC2)NCCC(NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)O.

What is the InChIKey of 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The InChIKey is AXLGPPMDUCUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c35-27(14-5-4-10-23-16-15-21-9-7-18-32-28(21)33-23)31-19-17-26(30(37)38)34-29(36)22-8-6-13-25(20-22)39-24-11-2-1-3-12-24/h1-3,6,8,11-13,15-16,20,26H,4-5,7,9-10,14,17-19H2,(H,31,35)(H,32,33)(H,34,36)(H,37,38).

What are the key properties of 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?

2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 530.63 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 146661180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).