2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate

C32H46N2O7S — CID 58755216

IUPAC2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
SMILESCOCc1cnc([C@H]2[C@@H](C(=O)OC)C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)s1
InChIInChI=1S/C32H46N2O7S/c1-19(2)15-32(29(37)41-31(6,7)8)16-22(28(36)40-11)25(26-33-17-21(42-26)18-38-9)34(32)27(35)20-12-13-23(30(3,4)5)24(14-20)39-10/h12-14,17,19,22,25H,15-16,18H2,1-11H3/t22-,25+,32-/m0/s1
InChIKeyGRBNCGRIKJXHPP-PEXAECDTSA-N
MW602.79 g/mol
LogP6.10
Rot. Bonds9

About 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 58755216) has the molecular formula C32H46N2O7S and a molecular weight of 602.79 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
PubChem CID58755216
Molecular FormulaC32H46N2O7S
Molecular Weight602.79 g/mol
Exact Mass602.30
IUPAC Name2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
SMILESCOCc1cnc([C@H]2[C@@H](C(=O)OC)C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)s1
InChIInChI=1S/C32H46N2O7S/c1-19(2)15-32(29(37)41-31(6,7)8)16-22(28(36)40-11)25(26-33-17-21(42-26)18-38-9)34(32)27(35)20-12-13-23(30(3,4)5)24(14-20)39-10/h12-14,17,19,22,25H,15-16,18H2,1-11H3/t22-,25+,32-/m0/s1
InChIKeyGRBNCGRIKJXHPP-PEXAECDTSA-N
XLogP6.10
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate (CID 58755216) is 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate is COCc1cnc([C@H]2[C@@H](C(=O)OC)C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)s1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is GRBNCGRIKJXHPP-PEXAECDTSA-N. The full InChI is InChI=1S/C32H46N2O7S/c1-19(2)15-32(29(37)41-31(6,7)8)16-22(28(36)40-11)25(26-33-17-21(42-26)18-38-9)34(32)27(35)20-12-13-23(30(3,4)5)24(14-20)39-10/h12-14,17,19,22,25H,15-16,18H2,1-11H3/t22-,25+,32-/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 602.79 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 58755216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).