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

C27H33N3O3 — CID 162670323

IUPAC(3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESC=C(C)c1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C27H33N3O3/c1-18(2)21-5-3-6-22(15-21)24(16-25(31)32)27(33)30-14-12-19(17-30)8-10-23-11-9-20-7-4-13-28-26(20)29-23/h3,5-6,9,11,15,19,24H,1,4,7-8,10,12-14,16-17H2,2H3,(H,28,29)(H,31,32)/t19-,24+/m1/s1
InChIKeyHLYAJAMUFRQZFN-DVECYGJZSA-N
MW447.58 g/mol
LogP4.51
Rot. Bonds8

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

(3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162670323) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162670323
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESC=C(C)c1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C27H33N3O3/c1-18(2)21-5-3-6-22(15-21)24(16-25(31)32)27(33)30-14-12-19(17-30)8-10-23-11-9-20-7-4-13-28-26(20)29-23/h3,5-6,9,11,15,19,24H,1,4,7-8,10,12-14,16-17H2,2H3,(H,28,29)(H,31,32)/t19-,24+/m1/s1
InChIKeyHLYAJAMUFRQZFN-DVECYGJZSA-N
XLogP4.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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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Related Compounds

Gsk3008348 free base
CID 86272865
3-(3-Fluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10049569
3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10200045
2-[7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594251
(3S)-3-(3-morpholin-4-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978102
(3S)-3-(3-cyclopropyl-5-morpholin-4-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 121245322
(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
(4S)-N-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide
CID 121313890
(3S)-3-[3-(oxolan-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 130454093
3-(2-Fluoro-biphenyl-4-yl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10007574
(3S)-3-(3-cyclopropylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145984499
3-(5-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 9901104

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162670323) is (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is C=C(C)c1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is HLYAJAMUFRQZFN-DVECYGJZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)21-5-3-6-22(15-21)24(16-25(31)32)27(33)30-14-12-19(17-30)8-10-23-11-9-20-7-4-13-28-26(20)29-23/h3,5-6,9,11,15,19,24H,1,4,7-8,10,12-14,16-17H2,2H3,(H,28,29)(H,31,32)/t19-,24+/m1/s1.
What are the key properties of (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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 447.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-(3-prop-1-en-2-ylphenyl)-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 162670323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).