4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

C28H39N5O5 — CID 139463314

About 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 139463314) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 139463314
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H39N5O5/c1-21(34)29-16-19-33(17-6-5-11-24-13-12-23-10-7-15-30-26(23)31-24)18-14-25(27(35)36)32-28(37)38-20-22-8-3-2-4-9-22/h2-4,8-9,12-13,25H,5-7,10-11,14-20H2,1H3,(H,29,34)(H,30,31)(H,32,37)(H,35,36)
• InChIKey: DWWONDWKVCZSDM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
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 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 139463314) is 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

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

The canonical SMILES for 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(=O)OCc1ccccc1)C(=O)O.

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

The InChIKey is DWWONDWKVCZSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-21(34)29-16-19-33(17-6-5-11-24-13-12-23-10-7-15-30-26(23)31-24)18-14-25(27(35)36)32-28(37)38-20-22-8-3-2-4-9-22/h2-4,8-9,12-13,25H,5-7,10-11,14-20H2,1H3,(H,29,34)(H,30,31)(H,32,37)(H,35,36).

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

4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 525.65 g/mol, XLogP of 2.97, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 139463314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).