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

C26H33N3O3 — CID 162643453

IUPAC(3S)-3-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cc(C)cc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C26H33N3O3/c1-17-12-18(2)14-21(13-17)23(15-24(30)31)26(32)29-11-9-19(16-29)5-7-22-8-6-20-4-3-10-27-25(20)28-22/h6,8,12-14,19,23H,3-5,7,9-11,15-16H2,1-2H3,(H,27,28)(H,30,31)/t19-,23+/m1/s1
InChIKeyAXIJMLLLPVCDAY-XXBNENTESA-N
MW435.57 g/mol
LogP4.10
Rot. Bonds7

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

(3S)-3-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162643453) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162643453
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(3S)-3-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cc(C)cc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C26H33N3O3/c1-17-12-18(2)14-21(13-17)23(15-24(30)31)26(32)29-11-9-19(16-29)5-7-22-8-6-20-4-3-10-27-25(20)28-22/h6,8,12-14,19,23H,3-5,7,9-11,15-16H2,1-2H3,(H,27,28)(H,30,31)/t19-,23+/m1/s1
InChIKeyAXIJMLLLPVCDAY-XXBNENTESA-N
XLogP4.10
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162643453) is (3S)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cc(C)cc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of (3S)-3-(3,5-dimethylphenyl)-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 AXIJMLLLPVCDAY-XXBNENTESA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17-12-18(2)14-21(13-17)23(15-24(30)31)26(32)29-11-9-19(16-29)5-7-22-8-6-20-4-3-10-27-25(20)28-22/h6,8,12-14,19,23H,3-5,7,9-11,15-16H2,1-2H3,(H,27,28)(H,30,31)/t19-,23+/m1/s1.
What are the key properties of (3S)-3-(3,5-dimethylphenyl)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-(3,5-dimethylphenyl)-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 435.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethylphenyl)-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 162643453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).