(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C29H37N5O2 — CID 134279828

About (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 134279828) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 134279828
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)CCCN5)C3)c2)n1
• InChI: InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)26-6-3-5-23(16-26)24(17-29(35)36)19-33-14-12-22(18-33)8-9-25-10-11-27-28(31-25)7-4-13-30-27/h3,5-6,10-11,15-16,22,24,30H,4,7-9,12-14,17-19H2,1-2H3,(H,35,36)/t22-,24-/m1/s1
• InChIKey: JXBKRHQECDXDNF-ISKFKSNPSA-N
• XLogP: 4.76
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 134279828) is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)CCCN5)C3)c2)n1.

What is the InChIKey of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is JXBKRHQECDXDNF-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)26-6-3-5-23(16-26)24(17-29(35)36)19-33-14-12-22(18-33)8-9-25-10-11-27-28(31-25)7-4-13-30-27/h3,5-6,10-11,15-16,22,24,30H,4,7-9,12-14,17-19H2,1-2H3,(H,35,36)/t22-,24-/m1/s1.

What are the key properties of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 487.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 134279828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).