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

C26H40N6O6 — CID 142419156

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

2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid (PubChem CID 142419156) has the molecular formula C26H40N6O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
• PubChem CID: 142419156
• Molecular Formula: C26H40N6O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.30
• IUPAC Name: 2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
• SMILES: CC(=O)NC(C)(C)CC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C26H40N6O6/c1-17(33)31-25(2,3)16-20(34)30-21(23(35)36)26(38)10-14-32(15-11-26)24(37)28-13-5-7-19-9-8-18-6-4-12-27-22(18)29-19/h8-9,21,38H,4-7,10-16H2,1-3H3,(H,27,29)(H,28,37)(H,30,34)(H,31,33)(H,35,36)
• InChIKey: YTHARYNRYVBOMX-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 172.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
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-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid (CID 142419156) is 2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid.

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

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

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

The InChIKey is YTHARYNRYVBOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O6/c1-17(33)31-25(2,3)16-20(34)30-21(23(35)36)26(38)10-14-32(15-11-26)24(37)28-13-5-7-19-9-8-18-6-4-12-27-22(18)29-19/h8-9,21,38H,4-7,10-16H2,1-3H3,(H,27,29)(H,28,37)(H,30,34)(H,31,33)(H,35,36).

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

2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 532.64 g/mol, XLogP of 0.78, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetamido-3-methylbutanoyl)amino]-2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 142419156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).