(2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C24H32ClN5O4 — CID 171833120

About (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

(2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 171833120) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 171833120
• Molecular Formula: C24H32ClN5O4
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.21
• IUPAC Name: (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: Cn1cnc(Cl)c1C1(C(=O)N[C@@H](CCOCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1
• InChI: InChI=1S/C24H32ClN5O4/c1-30-15-27-20(25)19(30)24(10-11-24)23(33)29-18(22(31)32)9-14-34-13-3-2-6-17-8-7-16-5-4-12-26-21(16)28-17/h7-8,15,18H,2-6,9-14H2,1H3,(H,26,28)(H,29,33)(H,31,32)/t18-/m0/s1
• InChIKey: OLHSBNNPWRURIA-SFHVURJKSA-N
• XLogP: 2.86
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
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 (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 171833120) is (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

What is the SMILES notation for (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The canonical SMILES for (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is Cn1cnc(Cl)c1C1(C(=O)N[C@@H](CCOCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The InChIKey is OLHSBNNPWRURIA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c1-30-15-27-20(25)19(30)24(10-11-24)23(33)29-18(22(31)32)9-14-34-13-3-2-6-17-8-7-16-5-4-12-26-21(16)28-17/h7-8,15,18H,2-6,9-14H2,1H3,(H,26,28)(H,29,33)(H,31,32)/t18-/m0/s1.

What are the key properties of (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

(2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 490.00 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 171833120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).