(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid

C33H39ClF2N2O3S — CID 155237798

IUPAC(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCSN1C[C@@H](OCC[C@@H](C)N(Cc2cccc(C(C)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C33H39ClF2N2O3S/c1-23(17-18-41-27-19-30(32(39)40)38(21-27)42-3)37(20-26-15-10-16-29(31(26)34)33(2,35)36)22-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,23,27-28,30H,17-22H2,1-3H3,(H,39,40)/t23-,27+,30+/m1/s1
InChIKeyWPFXPXLFZSGTOG-MGTSJQRLSA-N
MW617.20 g/mol
LogP7.69
Rot. Bonds14

About (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 155237798) has the molecular formula C33H39ClF2N2O3S and a molecular weight of 617.20 g/mol. Its IUPAC name is (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID155237798
Molecular FormulaC33H39ClF2N2O3S
Molecular Weight617.20 g/mol
Exact Mass616.23
IUPAC Name(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCSN1C[C@@H](OCC[C@@H](C)N(Cc2cccc(C(C)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C33H39ClF2N2O3S/c1-23(17-18-41-27-19-30(32(39)40)38(21-27)42-3)37(20-26-15-10-16-29(31(26)34)33(2,35)36)22-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,23,27-28,30H,17-22H2,1-3H3,(H,39,40)/t23-,27+,30+/m1/s1
InChIKeyWPFXPXLFZSGTOG-MGTSJQRLSA-N
XLogP7.69
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.20
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
CID 155237782
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
CID 118224562
(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
CID 155238004
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
CID 118224535
4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
CID 126652772
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
CID 90740093
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
CID 144886289
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]butanamide
CID 91084669
2-[3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yloxy]phenyl]acetic acid
CID 68865268
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
CID 10289895

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid (CID 155237798) is (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid is CSN1C[C@@H](OCC[C@@H](C)N(Cc2cccc(C(C)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is WPFXPXLFZSGTOG-MGTSJQRLSA-N. The full InChI is InChI=1S/C33H39ClF2N2O3S/c1-23(17-18-41-27-19-30(32(39)40)38(21-27)42-3)37(20-26-15-10-16-29(31(26)34)33(2,35)36)22-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,23,27-28,30H,17-22H2,1-3H3,(H,39,40)/t23-,27+,30+/m1/s1.
What are the key properties of (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 617.20 g/mol, XLogP of 7.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155237798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).