ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

C28H36FN5O6S — CID 162436171

About ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (PubChem CID 162436171) has the molecular formula C28H36FN5O6S and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• PubChem CID: 162436171
• Molecular Formula: C28H36FN5O6S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.24
• IUPAC Name: ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• SMILES: CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)C1CN(S(=O)(=O)c2cccc(F)c2)C1
• InChI: InChI=1S/C28H36FN5O6S/c1-2-40-28(37)24(33-27(36)20-17-34(18-20)41(38,39)23-10-5-8-21(29)15-23)16-31-25(35)11-4-3-9-22-13-12-19-7-6-14-30-26(19)32-22/h5,8,10,12-13,15,20,24H,2-4,6-7,9,11,14,16-18H2,1H3,(H,30,32)(H,31,35)(H,33,36)
• InChIKey: BJBQQYSLOZWZKH-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The IUPAC name of ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (CID 162436171) is ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

What is the SMILES notation for ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The canonical SMILES for ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)C1CN(S(=O)(=O)c2cccc(F)c2)C1.

What is the InChIKey of ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The InChIKey is BJBQQYSLOZWZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O6S/c1-2-40-28(37)24(33-27(36)20-17-34(18-20)41(38,39)23-10-5-8-21(29)15-23)16-31-25(35)11-4-3-9-22-13-12-19-7-6-14-30-26(19)32-22/h5,8,10,12-13,15,20,24H,2-4,6-7,9,11,14,16-18H2,1H3,(H,30,32)(H,31,35)(H,33,36).

What are the key properties of ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate has a molecular weight of 589.69 g/mol, XLogP of 1.78, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(3-fluorophenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 162436171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).