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

C25H31N3O3 — CID 162657229

IUPAC(3S)-3-(3-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C25H31N3O3/c1-17-4-2-5-20(14-17)22(15-23(29)30)25(31)28-13-11-18(16-28)7-9-21-10-8-19-6-3-12-26-24(19)27-21/h2,4-5,8,10,14,18,22H,3,6-7,9,11-13,15-16H2,1H3,(H,26,27)(H,29,30)/t18-,22+/m1/s1
InChIKeyGRLGGJHKWVARHL-GCJKJVERSA-N
MW421.54 g/mol
LogP3.79
Rot. Bonds7

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

(3S)-3-(3-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162657229) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S)-3-(3-methylphenyl)-4-oxo-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-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162657229
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S)-3-(3-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C25H31N3O3/c1-17-4-2-5-20(14-17)22(15-23(29)30)25(31)28-13-11-18(16-28)7-9-21-10-8-19-6-3-12-26-24(19)27-21/h2,4-5,8,10,14,18,22H,3,6-7,9,11-13,15-16H2,1H3,(H,26,27)(H,29,30)/t18-,22+/m1/s1
InChIKeyGRLGGJHKWVARHL-GCJKJVERSA-N
XLogP3.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methylphenyl)-4-oxo-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-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162657229) is (3S)-3-(3-methylphenyl)-4-oxo-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-methylphenyl)-4-oxo-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-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of (3S)-3-(3-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is GRLGGJHKWVARHL-GCJKJVERSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17-4-2-5-20(14-17)22(15-23(29)30)25(31)28-13-11-18(16-28)7-9-21-10-8-19-6-3-12-26-24(19)27-21/h2,4-5,8,10,14,18,22H,3,6-7,9,11-13,15-16H2,1H3,(H,26,27)(H,29,30)/t18-,22+/m1/s1.
What are the key properties of (3S)-3-(3-methylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-(3-methylphenyl)-4-oxo-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 421.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methylphenyl)-4-oxo-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 162657229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).