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

C29H37N5O2 — CID 121246727

IUPAC(3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1nc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c(C)[nH]1
InChIInChI=1S/C29H37N5O2/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36)/t21-,25-/m1/s1
InChIKeyLXKNMILYYJXXKE-PXDATVDWSA-N
MW487.65 g/mol
LogP4.96
Rot. Bonds9

About (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 121246727) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID121246727
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name(3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1nc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c(C)[nH]1
InChIInChI=1S/C29H37N5O2/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36)/t21-,25-/m1/s1
InChIKeyLXKNMILYYJXXKE-PXDATVDWSA-N
XLogP4.96
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 121246727) is (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1nc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c(C)[nH]1.
What is the InChIKey of (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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 LXKNMILYYJXXKE-PXDATVDWSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36)/t21-,25-/m1/s1.
What are the key properties of (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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-(2,5-dimethyl-1H-imidazol-4-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 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-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 121246727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).