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

C32H39F3N2O6 — CID 139443337

IUPAC(2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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]1c1ccccc1C1CC1
InChIInChI=1S/C32H39F3N2O6/c1-31(2,3)24-26(30(39)40)37(29(38)23-11-7-8-14-42-23)25(22-10-6-5-9-21(22)18-12-13-18)27(24)43-17-19-15-20(32(33,34)35)16-36-28(19)41-4/h5-6,9-10,15-16,18,23-27H,7-8,11-14,17H2,1-4H3,(H,39,40)/t23-,24+,25-,26-,27-/m0/s1
InChIKeySUABDIFTWCMXSW-YUDMECHNSA-N
MW604.67 g/mol
LogP6.14
Rot. Bonds8

About (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139443337) has the molecular formula C32H39F3N2O6 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139443337
Molecular FormulaC32H39F3N2O6
Molecular Weight604.67 g/mol
Exact Mass604.28
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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]1c1ccccc1C1CC1
InChIInChI=1S/C32H39F3N2O6/c1-31(2,3)24-26(30(39)40)37(29(38)23-11-7-8-14-42-23)25(22-10-6-5-9-21(22)18-12-13-18)27(24)43-17-19-15-20(32(33,34)35)16-36-28(19)41-4/h5-6,9-10,15-16,18,23-27H,7-8,11-14,17H2,1-4H3,(H,39,40)/t23-,24+,25-,26-,27-/m0/s1
InChIKeySUABDIFTWCMXSW-YUDMECHNSA-N
XLogP6.14
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 139443337) is (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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-cyclopropylphenyl)-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-cyclopropylphenyl)-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]1c1ccccc1C1CC1.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SUABDIFTWCMXSW-YUDMECHNSA-N. The full InChI is InChI=1S/C32H39F3N2O6/c1-31(2,3)24-26(30(39)40)37(29(38)23-11-7-8-14-42-23)25(22-10-6-5-9-21(22)18-12-13-18)27(24)43-17-19-15-20(32(33,34)35)16-36-28(19)41-4/h5-6,9-10,15-16,18,23-27H,7-8,11-14,17H2,1-4H3,(H,39,40)/t23-,24+,25-,26-,27-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-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-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.67 g/mol, XLogP of 6.14, 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-cyclopropylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).