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

C30H37F3N2O6 — CID 139443340

IUPAC(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-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]1c1ccccc1C
InChIInChI=1S/C30H37F3N2O6/c1-17-10-6-7-11-20(17)23-25(41-16-18-14-19(30(31,32)33)15-34-26(18)39-5)22(29(2,3)4)24(28(37)38)35(23)27(36)21-12-8-9-13-40-21/h6-7,10-11,14-15,21-25H,8-9,12-13,16H2,1-5H3,(H,37,38)/t21-,22+,23-,24-,25-/m0/s1
InChIKeyYFEYDNAKCSOOOG-YCXOGWGTSA-N
MW578.63 g/mol
LogP5.57
Rot. Bonds7

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

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139443340) has the molecular formula C30H37F3N2O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139443340
Molecular FormulaC30H37F3N2O6
Molecular Weight578.63 g/mol
Exact Mass578.26
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-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]1c1ccccc1C
InChIInChI=1S/C30H37F3N2O6/c1-17-10-6-7-11-20(17)23-25(41-16-18-14-19(30(31,32)33)15-34-26(18)39-5)22(29(2,3)4)24(28(37)38)35(23)27(36)21-12-8-9-13-40-21/h6-7,10-11,14-15,21-25H,8-9,12-13,16H2,1-5H3,(H,37,38)/t21-,22+,23-,24-,25-/m0/s1
InChIKeyYFEYDNAKCSOOOG-YCXOGWGTSA-N
XLogP5.57
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-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-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 139443340) is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-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]1c1ccccc1C.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YFEYDNAKCSOOOG-YCXOGWGTSA-N. The full InChI is InChI=1S/C30H37F3N2O6/c1-17-10-6-7-11-20(17)23-25(41-16-18-14-19(30(31,32)33)15-34-26(18)39-5)22(29(2,3)4)24(28(37)38)35(23)27(36)21-12-8-9-13-40-21/h6-7,10-11,14-15,21-25H,8-9,12-13,16H2,1-5H3,(H,37,38)/t21-,22+,23-,24-,25-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 578.63 g/mol, XLogP of 5.57, 7 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-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).