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

C27H36F2N4O4 — CID 139463603

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

4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 139463603) has the molecular formula C27H36F2N4O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 139463603
• Molecular Formula: C27H36F2N4O4
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: O=C(NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C27H36F2N4O4/c28-24(29)14-18-33(16-5-4-10-22-12-11-21-9-6-15-30-25(21)31-22)17-13-23(26(34)35)32-27(36)37-19-20-7-2-1-3-8-20/h1-3,7-8,11-12,23-24H,4-6,9-10,13-19H2,(H,30,31)(H,32,36)(H,34,35)
• InChIKey: CYTIFLKTUBUJNR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
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 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 139463603) is 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

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

The canonical SMILES for 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)C(=O)O)OCc1ccccc1.

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

The InChIKey is CYTIFLKTUBUJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O4/c28-24(29)14-18-33(16-5-4-10-22-12-11-21-9-6-15-30-25(21)31-22)17-13-23(26(34)35)32-27(36)37-19-20-7-2-1-3-8-20/h1-3,7-8,11-12,23-24H,4-6,9-10,13-19H2,(H,30,31)(H,32,36)(H,34,35).

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

4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.49, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 139463603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).