(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C29H34N2O5S — CID 10436781

IUPAC(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C29H34N2O5S/c1-28(2,3)22-12-11-20(15-23(22)36-5)26(32)31-24(25-30-13-14-37-25)21(18-35-4)17-29(31,27(33)34)16-19-9-7-6-8-10-19/h6-15,21,24H,16-18H2,1-5H3,(H,33,34)/t21-,24-,29+/m1/s1
InChIKeyLEPSNMJPPHCWGT-OGQCEUPSSA-N
MW522.67 g/mol
LogP5.37
Rot. Bonds8

About (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10436781) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10436781
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Name(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C29H34N2O5S/c1-28(2,3)22-12-11-20(15-23(22)36-5)26(32)31-24(25-30-13-14-37-25)21(18-35-4)17-29(31,27(33)34)16-19-9-7-6-8-10-19/h6-15,21,24H,16-18H2,1-5H3,(H,33,34)/t21-,24-,29+/m1/s1
InChIKeyLEPSNMJPPHCWGT-OGQCEUPSSA-N
XLogP5.37
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10436781) is (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COC[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1.
What is the InChIKey of (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is LEPSNMJPPHCWGT-OGQCEUPSSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-28(2,3)22-12-11-20(15-23(22)36-5)26(32)31-24(25-30-13-14-37-25)21(18-35-4)17-29(31,27(33)34)16-19-9-7-6-8-10-19/h6-15,21,24H,16-18H2,1-5H3,(H,33,34)/t21-,24-,29+/m1/s1.
What are the key properties of (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 522.67 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10436781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).