(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C28H30F3N3O4 — CID 139579702

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C28H30F3N3O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4/h5-9,11-12,14-16,22-23H,10,13H2,1-4H3,(H,33,38)(H,36,37)/t22-,23?/m0/s1
InChIKeyBSYMNPWYLWKTCJ-NQCNTLBGSA-N
MW529.56 g/mol
LogP5.47
Rot. Bonds9

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 139579702) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
PubChem CID139579702
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C28H30F3N3O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4/h5-9,11-12,14-16,22-23H,10,13H2,1-4H3,(H,33,38)(H,36,37)/t22-,23?/m0/s1
InChIKeyBSYMNPWYLWKTCJ-NQCNTLBGSA-N
XLogP5.47
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 139579702) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
The InChIKey is BSYMNPWYLWKTCJ-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4/h5-9,11-12,14-16,22-23H,10,13H2,1-4H3,(H,33,38)(H,36,37)/t22-,23?/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 529.56 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).