2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid

C27H41N5O6 — CID 157454894

About 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid

2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid (PubChem CID 157454894) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid.

Molecular Properties

• Compound Name: 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid
• PubChem CID: 157454894
• Molecular Formula: C27H41N5O6
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.31
• IUPAC Name: 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid
• SMILES: CCCCC(=O)CCC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C27H41N5O6/c1-2-3-8-21(33)11-12-22(34)31-23(25(35)36)27(38)13-17-32(18-14-27)26(37)29-16-5-7-20-10-9-19-6-4-15-28-24(19)30-20/h9-10,23,38H,2-8,11-18H2,1H3,(H,28,30)(H,29,37)(H,31,34)(H,35,36)
• InChIKey: GUNCXRCHYLTKMV-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 160.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid?

The IUPAC name of 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid (CID 157454894) is 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid.

What is the SMILES notation for 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid?

The canonical SMILES for 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid is CCCCC(=O)CCC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid?

The InChIKey is GUNCXRCHYLTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-2-3-8-21(33)11-12-22(34)31-23(25(35)36)27(38)13-17-32(18-14-27)26(37)29-16-5-7-20-10-9-19-6-4-15-28-24(19)30-20/h9-10,23,38H,2-8,11-18H2,1H3,(H,28,30)(H,29,37)(H,31,34)(H,35,36).

What are the key properties of 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid?

2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid has a molecular weight of 531.65 g/mol, XLogP of 2.02, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid is sourced from PubChem (CID 157454894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).