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

C25H39NO6 — CID 155516365

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC
InChIInChI=1S/C25H39NO6/c1-16(2)12-25(23(28)29)13-18(14-30-6)20(15-31-7)26(25)22(27)17-9-10-19(24(3,4)5)21(11-17)32-8/h9-11,16,18,20H,12-15H2,1-8H3,(H,28,29)/t18-,20+,25+/m1/s1
InChIKeyNSTVOULOWCDIAX-AOUJKTHWSA-N
MW449.59 g/mol
LogP3.99
Rot. Bonds9

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

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 155516365) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID155516365
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC
InChIInChI=1S/C25H39NO6/c1-16(2)12-25(23(28)29)13-18(14-30-6)20(15-31-7)26(25)22(27)17-9-10-19(24(3,4)5)21(11-17)32-8/h9-11,16,18,20H,12-15H2,1-8H3,(H,28,29)/t18-,20+,25+/m1/s1
InChIKeyNSTVOULOWCDIAX-AOUJKTHWSA-N
XLogP3.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid (CID 155516365) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid is COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NSTVOULOWCDIAX-AOUJKTHWSA-N. The full InChI is InChI=1S/C25H39NO6/c1-16(2)12-25(23(28)29)13-18(14-30-6)20(15-31-7)26(25)22(27)17-9-10-19(24(3,4)5)21(11-17)32-8/h9-11,16,18,20H,12-15H2,1-8H3,(H,28,29)/t18-,20+,25+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 449.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155516365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).