(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid

C29H32F7NO6 — CID 87673640

IUPAC(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)O)[C@@H](CC(O)CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F7NO6/c1-15(17-9-18(28(31,32)33)11-19(10-17)29(34,35)36)42-23-14-37(26(40)41)22(25(23)16-5-7-20(30)8-6-16)12-21(38)13-24(39)43-27(2,3)4/h5-11,15,21-23,25,38H,12-14H2,1-4H3,(H,40,41)/t15-,21?,22+,23+,25+/m1/s1
InChIKeyAFWABAJDFYXUIV-IXIVJELHSA-N
MW623.56 g/mol
LogP6.94
Rot. Bonds8

About (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid

(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid (PubChem CID 87673640) has the molecular formula C29H32F7NO6 and a molecular weight of 623.56 g/mol. Its IUPAC name is (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid
PubChem CID87673640
Molecular FormulaC29H32F7NO6
Molecular Weight623.56 g/mol
Exact Mass623.21
IUPAC Name(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)O)[C@@H](CC(O)CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F7NO6/c1-15(17-9-18(28(31,32)33)11-19(10-17)29(34,35)36)42-23-14-37(26(40)41)22(25(23)16-5-7-20(30)8-6-16)12-21(38)13-24(39)43-27(2,3)4/h5-11,15,21-23,25,38H,12-14H2,1-4H3,(H,40,41)/t15-,21?,22+,23+,25+/m1/s1
InChIKeyAFWABAJDFYXUIV-IXIVJELHSA-N
XLogP6.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.56
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid (CID 87673640) is (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid is C[C@@H](O[C@H]1CN(C(=O)O)[C@@H](CC(O)CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AFWABAJDFYXUIV-IXIVJELHSA-N. The full InChI is InChI=1S/C29H32F7NO6/c1-15(17-9-18(28(31,32)33)11-19(10-17)29(34,35)36)42-23-14-37(26(40)41)22(25(23)16-5-7-20(30)8-6-16)12-21(38)13-24(39)43-27(2,3)4/h5-11,15,21-23,25,38H,12-14H2,1-4H3,(H,40,41)/t15-,21?,22+,23+,25+/m1/s1.
What are the key properties of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid?
(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid has a molecular weight of 623.56 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87673640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).