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

C29H37N5O2 — CID 131985523

IUPAC(3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIInChI=1S/C29H37N5O2/c1-20-17-33(2)29(31-20)24-6-3-5-23(15-24)25(16-27(35)36)19-34-14-12-21(18-34)8-10-26-11-9-22-7-4-13-30-28(22)32-26/h3,5-6,9,11,15,17,21,25H,4,7-8,10,12-14,16,18-19H2,1-2H3,(H,30,32)(H,35,36)/t21-,25-/m1/s1
InChIKeyCJMISCRXEFTMEV-PXDATVDWSA-N
MW487.65 g/mol
LogP4.66
Rot. Bonds9

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

(3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 131985523) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID131985523
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name(3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIInChI=1S/C29H37N5O2/c1-20-17-33(2)29(31-20)24-6-3-5-23(15-24)25(16-27(35)36)19-34-14-12-21(18-34)8-10-26-11-9-22-7-4-13-30-28(22)32-26/h3,5-6,9,11,15,17,21,25H,4,7-8,10,12-14,16,18-19H2,1-2H3,(H,30,32)(H,35,36)/t21-,25-/m1/s1
InChIKeyCJMISCRXEFTMEV-PXDATVDWSA-N
XLogP4.66
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 131985523) is (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.
What is the InChIKey of (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is CJMISCRXEFTMEV-PXDATVDWSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-20-17-33(2)29(31-20)24-6-3-5-23(15-24)25(16-27(35)36)19-34-14-12-21(18-34)8-10-26-11-9-22-7-4-13-30-28(22)32-26/h3,5-6,9,11,15,17,21,25H,4,7-8,10,12-14,16,18-19H2,1-2H3,(H,30,32)(H,35,36)/t21-,25-/m1/s1.
What are the key properties of (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 487.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 131985523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).