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

C33H40F3N3O4 — CID 139579764

IUPAC(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C33H40F3N3O4/c1-20(2)15-28(39-19-25(13-14-38(5)6)26(17-29(39)40)33(34,35)36)32(43)37-27(18-30(41)42)23-11-8-12-24(16-23)31-21(3)9-7-10-22(31)4/h7-12,16-17,19-20,27-28H,13-15,18H2,1-6H3,(H,37,43)(H,41,42)/t27-,28?/m0/s1
InChIKeyFJAYWKSQKYSTLX-MBMZGMDYSA-N
MW599.69 g/mol
LogP6.17
Rot. Bonds12

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

(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 139579764) has the molecular formula C33H40F3N3O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID139579764
Molecular FormulaC33H40F3N3O4
Molecular Weight599.69 g/mol
Exact Mass599.30
IUPAC Name(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C33H40F3N3O4/c1-20(2)15-28(39-19-25(13-14-38(5)6)26(17-29(39)40)33(34,35)36)32(43)37-27(18-30(41)42)23-11-8-12-24(16-23)31-21(3)9-7-10-22(31)4/h7-12,16-17,19-20,27-28H,13-15,18H2,1-6H3,(H,37,43)(H,41,42)/t27-,28?/m0/s1
InChIKeyFJAYWKSQKYSTLX-MBMZGMDYSA-N
XLogP6.17
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (CID 139579764) is (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1.
What is the InChIKey of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is FJAYWKSQKYSTLX-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H40F3N3O4/c1-20(2)15-28(39-19-25(13-14-38(5)6)26(17-29(39)40)33(34,35)36)32(43)37-27(18-30(41)42)23-11-8-12-24(16-23)31-21(3)9-7-10-22(31)4/h7-12,16-17,19-20,27-28H,13-15,18H2,1-6H3,(H,37,43)(H,41,42)/t27-,28?/m0/s1.
What are the key properties of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 599.69 g/mol, XLogP of 6.17, 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-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 139579764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).