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

C30H36N2O5S — CID 10414829

IUPAC(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOC[C@@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C30H36N2O5S/c1-6-37-19-22-18-30(28(34)35,17-20-10-8-7-9-11-20)32(25(22)26-31-14-15-38-26)27(33)21-12-13-23(29(2,3)4)24(16-21)36-5/h7-16,22,25H,6,17-19H2,1-5H3,(H,34,35)/t22-,25+,30-/m0/s1
InChIKeyRIWAYVGQNXVJCO-KIYFCNKGSA-N
MW536.69 g/mol
LogP5.76
Rot. Bonds9

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

(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10414829) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10414829
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOC[C@@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C30H36N2O5S/c1-6-37-19-22-18-30(28(34)35,17-20-10-8-7-9-11-20)32(25(22)26-31-14-15-38-26)27(33)21-12-13-23(29(2,3)4)24(16-21)36-5/h7-16,22,25H,6,17-19H2,1-5H3,(H,34,35)/t22-,25+,30-/m0/s1
InChIKeyRIWAYVGQNXVJCO-KIYFCNKGSA-N
XLogP5.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-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,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (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) is (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is CCOC[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,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is RIWAYVGQNXVJCO-KIYFCNKGSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-6-37-19-22-18-30(28(34)35,17-20-10-8-7-9-11-20)32(25(22)26-31-14-15-38-26)27(33)21-12-13-23(29(2,3)4)24(16-21)36-5/h7-16,22,25H,6,17-19H2,1-5H3,(H,34,35)/t22-,25+,30-/m0/s1.
What are the key properties of (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 536.69 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10414829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).