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

C33H40F3N3O4 — CID 139579833

IUPAC(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)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(CCN(C)C)cc(C(F)F)c2=O)c1
InChIInChI=1S/C33H40F3N3O4/c1-19(2)12-28(39-18-22(10-11-38(5)6)15-26(31(35)36)33(39)43)32(42)37-27(17-29(40)41)23-8-7-9-24(16-23)30-20(3)13-25(34)14-21(30)4/h7-9,13-16,18-19,27-28,31H,10-12,17H2,1-6H3,(H,37,42)(H,40,41)/t27-,28?/m0/s1
InChIKeyDZMNMMLHGLUYFG-MBMZGMDYSA-N
MW599.69 g/mol
LogP6.23
Rot. Bonds13

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

(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 139579833) has the molecular formula C33H40F3N3O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)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-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID139579833
Molecular FormulaC33H40F3N3O4
Molecular Weight599.69 g/mol
Exact Mass599.30
IUPAC Name(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)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(CCN(C)C)cc(C(F)F)c2=O)c1
InChIInChI=1S/C33H40F3N3O4/c1-19(2)12-28(39-18-22(10-11-38(5)6)15-26(31(35)36)33(39)43)32(42)37-27(17-29(40)41)23-8-7-9-24(16-23)30-20(3)13-25(34)14-21(30)4/h7-9,13-16,18-19,27-28,31H,10-12,17H2,1-6H3,(H,37,42)(H,40,41)/t27-,28?/m0/s1
InChIKeyDZMNMMLHGLUYFG-MBMZGMDYSA-N
XLogP6.23
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)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-[3-(difluoromethyl)-5-[2-(dimethylamino)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-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (CID 139579833) is (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)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-[3-(difluoromethyl)-5-[2-(dimethylamino)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-[3-(difluoromethyl)-5-[2-(dimethylamino)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(CCN(C)C)cc(C(F)F)c2=O)c1.
What is the InChIKey of (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is DZMNMMLHGLUYFG-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H40F3N3O4/c1-19(2)12-28(39-18-22(10-11-38(5)6)15-26(31(35)36)33(39)43)32(42)37-27(17-29(40)41)23-8-7-9-24(16-23)30-20(3)13-25(34)14-21(30)4/h7-9,13-16,18-19,27-28,31H,10-12,17H2,1-6H3,(H,37,42)(H,40,41)/t27-,28?/m0/s1.
What are the key properties of (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 599.69 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 139579833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).