(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid

C20H28N2O6 — CID 122112629

IUPAC(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(NC(=O)C(C)(C)C)c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C20H28N2O6/c1-11-9-22(10-13(11)18(24)25)17(23)12-7-15(27-5)16(28-6)8-14(12)21-19(26)20(2,3)4/h7-8,11,13H,9-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,13-/m1/s1
InChIKeyXEUJCCKXGWWOGQ-DGCLKSJQSA-N
MW392.45 g/mol
LogP2.48
Rot. Bonds5

About (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112629) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112629
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(NC(=O)C(C)(C)C)c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C20H28N2O6/c1-11-9-22(10-13(11)18(24)25)17(23)12-7-15(27-5)16(28-6)8-14(12)21-19(26)20(2,3)4/h7-8,11,13H,9-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,13-/m1/s1
InChIKeyXEUJCCKXGWWOGQ-DGCLKSJQSA-N
XLogP2.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112629) is (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid is COc1cc(NC(=O)C(C)(C)C)c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1OC.
What is the InChIKey of (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XEUJCCKXGWWOGQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-11-9-22(10-13(11)18(24)25)17(23)12-7-15(27-5)16(28-6)8-14(12)21-19(26)20(2,3)4/h7-8,11,13H,9-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).