(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C35H38ClF3N2O6 — CID 139443359

IUPAC(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C35H38ClF3N2O6/c1-34(2,3)27-29(33(43)44)41(32(42)26-11-7-8-16-46-26)28(25-10-6-5-9-24(25)20-12-14-23(36)15-13-20)30(27)47-19-21-17-22(35(37,38)39)18-40-31(21)45-4/h5-6,9-10,12-15,17-18,26-30H,7-8,11,16,19H2,1-4H3,(H,43,44)/t26-,27+,28-,29-,30-/m0/s1
InChIKeyUKAQBGUPPUZPSL-RULDIGERSA-N
MW675.14 g/mol
LogP7.58
Rot. Bonds8

About (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139443359) has the molecular formula C35H38ClF3N2O6 and a molecular weight of 675.14 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139443359
Molecular FormulaC35H38ClF3N2O6
Molecular Weight675.14 g/mol
Exact Mass674.24
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C35H38ClF3N2O6/c1-34(2,3)27-29(33(43)44)41(32(42)26-11-7-8-16-46-26)28(25-10-6-5-9-24(25)20-12-14-23(36)15-13-20)30(27)47-19-21-17-22(35(37,38)39)18-40-31(21)45-4/h5-6,9-10,12-15,17-18,26-30H,7-8,11,16,19H2,1-4H3,(H,43,44)/t26-,27+,28-,29-,30-/m0/s1
InChIKeyUKAQBGUPPUZPSL-RULDIGERSA-N
XLogP7.58
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 139443359) is (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UKAQBGUPPUZPSL-RULDIGERSA-N. The full InChI is InChI=1S/C35H38ClF3N2O6/c1-34(2,3)27-29(33(43)44)41(32(42)26-11-7-8-16-46-26)28(25-10-6-5-9-24(25)20-12-14-23(36)15-13-20)30(27)47-19-21-17-22(35(37,38)39)18-40-31(21)45-4/h5-6,9-10,12-15,17-18,26-30H,7-8,11,16,19H2,1-4H3,(H,43,44)/t26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 675.14 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).