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

C29H32F3N3O4 — CID 139579750

IUPACmethyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C29H32F3N3O4/c1-17(2)11-24(35-10-9-22(13-25(35)36)29(30,31)32)28(38)34-23(14-26(37)39-5)20-12-21(16-33-15-20)27-18(3)7-6-8-19(27)4/h6-10,12-13,15-17,23-24H,11,14H2,1-5H3,(H,34,38)/t23-,24-/m0/s1
InChIKeyFOLZMMLISPYRHP-ZEQRLZLVSA-N
MW543.59 g/mol
LogP5.55
Rot. Bonds9

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

methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (PubChem CID 139579750) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
PubChem CID139579750
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Namemethyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C29H32F3N3O4/c1-17(2)11-24(35-10-9-22(13-25(35)36)29(30,31)32)28(38)34-23(14-26(37)39-5)20-12-21(16-33-15-20)27-18(3)7-6-8-19(27)4/h6-10,12-13,15-17,23-24H,11,14H2,1-5H3,(H,34,38)/t23-,24-/m0/s1
InChIKeyFOLZMMLISPYRHP-ZEQRLZLVSA-N
XLogP5.55
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate 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 methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (CID 139579750) is methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.
What is the InChIKey of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
The InChIKey is FOLZMMLISPYRHP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-17(2)11-24(35-10-9-22(13-25(35)36)29(30,31)32)28(38)34-23(14-26(37)39-5)20-12-21(16-33-15-20)27-18(3)7-6-8-19(27)4/h6-10,12-13,15-17,23-24H,11,14H2,1-5H3,(H,34,38)/t23-,24-/m0/s1.
What are the key properties of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate has a molecular weight of 543.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is sourced from PubChem (CID 139579750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).