2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C23H32N6O5 — CID 139414420

About 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414420) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414420
• Molecular Formula: C23H32N6O5
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.24
• IUPAC Name: 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: CCCCCOC(=O)NC(CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)C(=O)O
• InChI: InChI=1S/C23H32N6O5/c1-2-3-4-12-34-23(33)28-19(22(31)32)14-25-21(30)17-13-26-29(15-17)11-9-18-8-7-16-6-5-10-24-20(16)27-18/h7-8,13,15,19H,2-6,9-12,14H2,1H3,(H,24,27)(H,25,30)(H,28,33)(H,31,32)
• InChIKey: RGBGYTCVSOXSOL-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 147.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
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 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414420) is 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is CCCCCOC(=O)NC(CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)C(=O)O.

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

The InChIKey is RGBGYTCVSOXSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-2-3-4-12-34-23(33)28-19(22(31)32)14-25-21(30)17-13-26-29(15-17)11-9-18-8-7-16-6-5-10-24-20(16)27-18/h7-8,13,15,19H,2-6,9-12,14H2,1H3,(H,24,27)(H,25,30)(H,28,33)(H,31,32).

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

2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 1.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).