2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C32H40N2O5S — CID 90908881

IUPAC2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2C(c3nccs3)C(CO)CC2(Cc2ccccc2)C(=O)OCC(C)C)ccc1C(C)(C)C
InChIInChI=1S/C32H40N2O5S/c1-21(2)20-39-30(37)32(17-22-10-8-7-9-11-22)18-24(19-35)27(28-33-14-15-40-28)34(32)29(36)23-12-13-25(31(3,4)5)26(16-23)38-6/h7-16,21,24,27,35H,17-20H2,1-6H3
InChIKeyCABFWWPQWMEEQW-UHFFFAOYSA-N
MW564.75 g/mol
LogP5.83
Rot. Bonds9

About 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 90908881) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
PubChem CID90908881
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC Name2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2C(c3nccs3)C(CO)CC2(Cc2ccccc2)C(=O)OCC(C)C)ccc1C(C)(C)C
InChIInChI=1S/C32H40N2O5S/c1-21(2)20-39-30(37)32(17-22-10-8-7-9-11-22)18-24(19-35)27(28-33-14-15-40-28)34(32)29(36)23-12-13-25(31(3,4)5)26(16-23)38-6/h7-16,21,24,27,35H,17-20H2,1-6H3
InChIKeyCABFWWPQWMEEQW-UHFFFAOYSA-N
XLogP5.83
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10457625
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10414829
2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 91044410
[(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69145249
(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 155539975
tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol
CID 142887160
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143263
(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69143150
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 142887142
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143242
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10458227
tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 58755231

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 90908881) is 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2C(c3nccs3)C(CO)CC2(Cc2ccccc2)C(=O)OCC(C)C)ccc1C(C)(C)C.
What is the InChIKey of 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is CABFWWPQWMEEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-21(2)20-39-30(37)32(17-22-10-8-7-9-11-22)18-24(19-35)27(28-33-14-15-40-28)34(32)29(36)23-12-13-25(31(3,4)5)26(16-23)38-6/h7-16,21,24,27,35H,17-20H2,1-6H3.
What are the key properties of 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 564.75 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90908881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).