(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

C30H35F3N2O6 — CID 140857363

IUPAC(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)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)C2=CCCCO2)[C@H]1c1ccccc1C
InChIInChI=1S/C30H35F3N2O6/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/h6-7,10-12,14-15,22-25H,8-9,13,16H2,1-5H3,(H,37,38)/t22-,23+,24+,25+/m1/s1
InChIKeyFMDRYRJHDAZSGT-ROHNOIKCSA-N
MW576.61 g/mol
LogP5.70
Rot. Bonds7

About (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140857363) has the molecular formula C30H35F3N2O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID140857363
Molecular FormulaC30H35F3N2O6
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)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)C2=CCCCO2)[C@H]1c1ccccc1C
InChIInChI=1S/C30H35F3N2O6/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/h6-7,10-12,14-15,22-25H,8-9,13,16H2,1-5H3,(H,37,38)/t22-,23+,24+,25+/m1/s1
InChIKeyFMDRYRJHDAZSGT-ROHNOIKCSA-N
XLogP5.70
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

sodium (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-carboxylate
CID 164666936
3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 154016144
(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857805
(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
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 140857333
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858683
(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140857358
(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
CID 139443399
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
(2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140859297
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 140858088
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858498

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (CID 140857363) is (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)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)C2=CCCCO2)[C@H]1c1ccccc1C.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FMDRYRJHDAZSGT-ROHNOIKCSA-N. The full InChI is InChI=1S/C30H35F3N2O6/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/h6-7,10-12,14-15,22-25H,8-9,13,16H2,1-5H3,(H,37,38)/t22-,23+,24+,25+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 576.61 g/mol, XLogP of 5.70, 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-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).