(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C31H41F3N4O3 — CID 140858072

IUPAC(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCN(C)c1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H41F3N4O3/c1-30(2,3)23-24(35-17-21-16-22(31(32,33)34)18-36-27(21)37(4)5)25(19-12-8-6-9-13-19)38(26(23)29(40)41)28(39)20-14-10-7-11-15-20/h6,8-9,12-13,16,18,20,23-26,35H,7,10-11,14-15,17H2,1-5H3,(H,40,41)/t23-,24-,25-,26-/m1/s1
InChIKeyMCQRSEIBYAGLCL-VEYUFSJPSA-N
MW574.69 g/mol
LogP5.90
Rot. Bonds7

About (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858072) has the molecular formula C31H41F3N4O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858072
Molecular FormulaC31H41F3N4O3
Molecular Weight574.69 g/mol
Exact Mass574.31
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCN(C)c1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H41F3N4O3/c1-30(2,3)23-24(35-17-21-16-22(31(32,33)34)18-36-27(21)37(4)5)25(19-12-8-6-9-13-19)38(26(23)29(40)41)28(39)20-14-10-7-11-15-20/h6,8-9,12-13,16,18,20,23-26,35H,7,10-11,14-15,17H2,1-5H3,(H,40,41)/t23-,24-,25-,26-/m1/s1
InChIKeyMCQRSEIBYAGLCL-VEYUFSJPSA-N
XLogP5.90
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
CID 122177739
4-{2-Methyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-propionylamino}-adamantane-1-carboxylic acid
CID 11504178
4-{2-Cyclopropyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-acetylamino}-adamantane-1-carboxylic acid
CID 11533520
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclopropanecarbonyl}-amino)-adamantane-1-carboxylic acid
CID 11627334
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclobutanecarbonyl}-amino)-adamantane-1-carboxylic acid
CID 11699075
4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid
CID 44420285
(3r,8r)-8-(2-Methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamido)bicyclo[3.2.1]octane-3-carboxylic acid
CID 44418441
(3r,9r)-9-(2-Methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamido)bicyclo[3.3.1]nonane-3-carboxylic acid
CID 44418450
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclopentanecarbonyl}-amino)-adamantane-1-carboxylic acid
CID 44420294
(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenylacetyl)amino]butanoic acid
CID 56681670
(2R)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
CID 122177740
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-(dimethylamino)-3-pyridinyl]amino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 168293715

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858072) is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is CN(C)c1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is MCQRSEIBYAGLCL-VEYUFSJPSA-N. The full InChI is InChI=1S/C31H41F3N4O3/c1-30(2,3)23-24(35-17-21-16-22(31(32,33)34)18-36-27(21)37(4)5)25(19-12-8-6-9-13-19)38(26(23)29(40)41)28(39)20-14-10-7-11-15-20/h6,8-9,12-13,16,18,20,23-26,35H,7,10-11,14-15,17H2,1-5H3,(H,40,41)/t23-,24-,25-,26-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 574.69 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).