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

C26H31N5O5 — CID 167020239

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

2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid (PubChem CID 167020239) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
• PubChem CID: 167020239
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)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)C1Nc2ccccc2C1=O)C(=O)O
• InChI: InChI=1S/C26H31N5O5/c32-21(10-4-1-7-17-12-11-16-6-5-14-28-24(16)29-17)27-15-13-20(26(35)36)31-25(34)22-23(33)18-8-2-3-9-19(18)30-22/h2-3,8-9,11-12,20,22,30H,1,4-7,10,13-15H2,(H,27,32)(H,28,29)(H,31,34)(H,35,36)
• InChIKey: PDXIUOKGTJNGRG-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 149.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid (CID 167020239) is 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid.

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

The canonical SMILES for 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)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)C1Nc2ccccc2C1=O)C(=O)O.

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

The InChIKey is PDXIUOKGTJNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c32-21(10-4-1-7-17-12-11-16-6-5-14-28-24(16)29-17)27-15-13-20(26(35)36)31-25(34)22-23(33)18-8-2-3-9-19(18)30-22/h2-3,8-9,11-12,20,22,30H,1,4-7,10,13-15H2,(H,27,32)(H,28,29)(H,31,34)(H,35,36).

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

2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 493.56 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 167020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).