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

C28H34F3N3O4 — CID 139579628

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1
InChIInChI=1S/C28H34F3N3O4/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/h5-7,11,14-16,21-23H,8-10,12-13H2,1-4H3,(H,33,38)(H,36,37)/t21?,22-,23-/m0/s1
InChIKeyUWBVJKZZDVCGIM-KXNJDZORSA-N
MW533.59 g/mol
LogP5.21
Rot. Bonds9

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

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (PubChem CID 139579628) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
PubChem CID139579628
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1
InChIInChI=1S/C28H34F3N3O4/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/h5-7,11,14-16,21-23H,8-10,12-13H2,1-4H3,(H,33,38)(H,36,37)/t21?,22-,23-/m0/s1
InChIKeyUWBVJKZZDVCGIM-KXNJDZORSA-N
XLogP5.21
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (CID 139579628) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](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-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
The InChIKey is UWBVJKZZDVCGIM-KXNJDZORSA-N. The full InChI is InChI=1S/C28H34F3N3O4/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/h5-7,11,14-16,21-23H,8-10,12-13H2,1-4H3,(H,33,38)(H,36,37)/t21?,22-,23-/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).