2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C24H33N7O6S — CID 162436157

About 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 162436157) has the molecular formula C24H33N7O6S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• PubChem CID: 162436157
• Molecular Formula: C24H33N7O6S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• SMILES: Cn1cc(S(=O)(=O)N2CC(C(=O)NC(CNC(=O)CCCCc3ccc4c(n3)NCCC4)C(=O)O)C2)cn1
• InChI: InChI=1S/C24H33N7O6S/c1-30-15-19(11-27-30)38(36,37)31-13-17(14-31)23(33)29-20(24(34)35)12-26-21(32)7-3-2-6-18-9-8-16-5-4-10-25-22(16)28-18/h8-9,11,15,17,20H,2-7,10,12-14H2,1H3,(H,25,28)(H,26,32)(H,29,33)(H,34,35)
• InChIKey: CMXDSLUBEPTLDR-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 175.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 162436157) is 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

What is the SMILES notation for 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The canonical SMILES for 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is Cn1cc(S(=O)(=O)N2CC(C(=O)NC(CNC(=O)CCCCc3ccc4c(n3)NCCC4)C(=O)O)C2)cn1.

What is the InChIKey of 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The InChIKey is CMXDSLUBEPTLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O6S/c1-30-15-19(11-27-30)38(36,37)31-13-17(14-31)23(33)29-20(24(34)35)12-26-21(32)7-3-2-6-18-9-8-16-5-4-10-25-22(16)28-18/h8-9,11,15,17,20H,2-7,10,12-14H2,1H3,(H,25,28)(H,26,32)(H,29,33)(H,34,35).

What are the key properties of 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 547.64 g/mol, XLogP of -0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 162436157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).