(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid

C31H38F4N2O4 — CID 140859097

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1F
InChIInChI=1S/C31H38F4N2O4/c1-30(2,3)24-25(36-17-19-14-15-20(31(33,34)35)16-23(19)41-4)26(21-12-8-9-13-22(21)32)37(27(24)29(39)40)28(38)18-10-6-5-7-11-18/h8-9,12-16,18,24-27,36H,5-7,10-11,17H2,1-4H3,(H,39,40)/t24-,25-,26-,27-/m0/s1
InChIKeyYPIFHLUNLMOAMG-FWEHEUNISA-N
MW578.65 g/mol
LogP6.59
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 140859097) has the molecular formula C31H38F4N2O4 and a molecular weight of 578.65 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
PubChem CID140859097
Molecular FormulaC31H38F4N2O4
Molecular Weight578.65 g/mol
Exact Mass578.28
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1F
InChIInChI=1S/C31H38F4N2O4/c1-30(2,3)24-25(36-17-19-14-15-20(31(33,34)35)16-23(19)41-4)26(21-12-8-9-13-22(21)32)37(27(24)29(39)40)28(38)18-10-6-5-7-11-18/h8-9,12-16,18,24-27,36H,5-7,10-11,17H2,1-4H3,(H,39,40)/t24-,25-,26-,27-/m0/s1
InChIKeyYPIFHLUNLMOAMG-FWEHEUNISA-N
XLogP6.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858423
(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858634
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 140857913
(2R,3S,4R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 156529199
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 140858088
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858435
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 153327671
(2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858608
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858855

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid (CID 140859097) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid is COc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1F.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is YPIFHLUNLMOAMG-FWEHEUNISA-N. The full InChI is InChI=1S/C31H38F4N2O4/c1-30(2,3)24-25(36-17-19-14-15-20(31(33,34)35)16-23(19)41-4)26(21-12-8-9-13-22(21)32)37(27(24)29(39)40)28(38)18-10-6-5-7-11-18/h8-9,12-16,18,24-27,36H,5-7,10-11,17H2,1-4H3,(H,39,40)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).