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

C33H42F3NO8 — CID 139443333

IUPAC(2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1C(O)(CO)CO[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/C33H42F3NO8/c1-19-10-6-7-11-21(19)26-28(45-18-32(42,17-38)22-16-20(33(34,35)36)13-14-23(22)43-5)25(31(2,3)4)27(30(40)41)37(26)29(39)24-12-8-9-15-44-24/h6-7,10-11,13-14,16,24-28,38,42H,8-9,12,15,17-18H2,1-5H3,(H,40,41)/t24-,25+,26-,27-,28-,32?/m0/s1
InChIKeyGBWQWCLNEQKQBW-FQTKCDTPSA-N
MW637.69 g/mol
LogP4.86
Rot. Bonds9

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

(2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139443333) has the molecular formula C33H42F3NO8 and a molecular weight of 637.69 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139443333
Molecular FormulaC33H42F3NO8
Molecular Weight637.69 g/mol
Exact Mass637.29
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1C(O)(CO)CO[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/C33H42F3NO8/c1-19-10-6-7-11-21(19)26-28(45-18-32(42,17-38)22-16-20(33(34,35)36)13-14-23(22)43-5)25(31(2,3)4)27(30(40)41)37(26)29(39)24-12-8-9-15-44-24/h6-7,10-11,13-14,16,24-28,38,42H,8-9,12,15,17-18H2,1-5H3,(H,40,41)/t24-,25+,26-,27-,28-,32?/m0/s1
InChIKeyGBWQWCLNEQKQBW-FQTKCDTPSA-N
XLogP4.86
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.69
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-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-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 139443333) is (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-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-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1C(O)(CO)CO[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-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GBWQWCLNEQKQBW-FQTKCDTPSA-N. The full InChI is InChI=1S/C33H42F3NO8/c1-19-10-6-7-11-21(19)26-28(45-18-32(42,17-38)22-16-20(33(34,35)36)13-14-23(22)43-5)25(31(2,3)4)27(30(40)41)37(26)29(39)24-12-8-9-15-44-24/h6-7,10-11,13-14,16,24-28,38,42H,8-9,12,15,17-18H2,1-5H3,(H,40,41)/t24-,25+,26-,27-,28-,32?/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 637.69 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-4-[2,3-dihydroxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]propoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).