(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid

C33H40FN3O4 — CID 139579671

IUPAC(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)ccc2=O)c1
InChIInChI=1S/C33H40FN3O4/c1-21(2)15-29(37-20-24(9-10-30(37)38)11-14-36-12-6-13-36)33(41)35-28(19-31(39)40)25-7-5-8-26(18-25)32-22(3)16-27(34)17-23(32)4/h5,7-10,16-18,20-21,28-29H,6,11-15,19H2,1-4H3,(H,35,41)(H,39,40)/t28-,29?/m0/s1
InChIKeyLSKYVTKNPBQIQC-XLTVJXRZSA-N
MW561.70 g/mol
LogP5.44
Rot. Bonds12

About (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid

(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 139579671) has the molecular formula C33H40FN3O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID139579671
Molecular FormulaC33H40FN3O4
Molecular Weight561.70 g/mol
Exact Mass561.30
IUPAC Name(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)ccc2=O)c1
InChIInChI=1S/C33H40FN3O4/c1-21(2)15-29(37-20-24(9-10-30(37)38)11-14-36-12-6-13-36)33(41)35-28(19-31(39)40)25-7-5-8-26(18-25)32-22(3)16-27(34)17-23(32)4/h5,7-10,16-18,20-21,28-29H,6,11-15,19H2,1-4H3,(H,35,41)(H,39,40)/t28-,29?/m0/s1
InChIKeyLSKYVTKNPBQIQC-XLTVJXRZSA-N
XLogP5.44
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (CID 139579671) is (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is Cc1cc(F)cc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)ccc2=O)c1.
What is the InChIKey of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is LSKYVTKNPBQIQC-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-21(2)15-29(37-20-24(9-10-30(37)38)11-14-36-12-6-13-36)33(41)35-28(19-31(39)40)25-7-5-8-26(18-25)32-22(3)16-27(34)17-23(32)4/h5,7-10,16-18,20-21,28-29H,6,11-15,19H2,1-4H3,(H,35,41)(H,39,40)/t28-,29?/m0/s1.
What are the key properties of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 561.70 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 139579671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).