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

C29H40N2O7S — CID 155554973

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1csc([C@H]2[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)n1
InChIInChI=1S/C29H40N2O7S/c1-9-38-26(33)21-16-39-24(30-21)23-19(15-36-7)14-29(27(34)35,13-17(2)3)31(23)25(32)18-10-11-20(28(4,5)6)22(12-18)37-8/h10-12,16-17,19,23H,9,13-15H2,1-8H3,(H,34,35)/t19-,23-,29+/m1/s1
InChIKeyNKQZPLFINDVCIY-CERFGUIQSA-N
MW560.71 g/mol
LogP5.35
Rot. Bonds10

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

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 155554973) has the molecular formula C29H40N2O7S and a molecular weight of 560.71 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID155554973
Molecular FormulaC29H40N2O7S
Molecular Weight560.71 g/mol
Exact Mass560.26
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1csc([C@H]2[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)n1
InChIInChI=1S/C29H40N2O7S/c1-9-38-26(33)21-16-39-24(30-21)23-19(15-36-7)14-29(27(34)35,13-17(2)3)31(23)25(32)18-10-11-20(28(4,5)6)22(12-18)37-8/h10-12,16-17,19,23H,9,13-15H2,1-8H3,(H,34,35)/t19-,23-,29+/m1/s1
InChIKeyNKQZPLFINDVCIY-CERFGUIQSA-N
XLogP5.35
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid (CID 155554973) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid is CCOC(=O)c1csc([C@H]2[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)n1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NKQZPLFINDVCIY-CERFGUIQSA-N. The full InChI is InChI=1S/C29H40N2O7S/c1-9-38-26(33)21-16-39-24(30-21)23-19(15-36-7)14-29(27(34)35,13-17(2)3)31(23)25(32)18-10-11-20(28(4,5)6)22(12-18)37-8/h10-12,16-17,19,23H,9,13-15H2,1-8H3,(H,34,35)/t19-,23-,29+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 560.71 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-4-(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155554973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).