(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C20H28N2O6 — CID 133110647

IUPAC(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@@H](C(=O)NC(C)(C)C(=O)O)[C@@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C20H28N2O6/c1-6-20(18(26)27)11-14(16(23)21-19(2,3)17(24)25)15(22(20)4)12-7-9-13(28-5)10-8-12/h7-10,14-15H,6,11H2,1-5H3,(H,21,23)(H,24,25)(H,26,27)/t14-,15-,20-/m1/s1
InChIKeyIWHVOGIABAXSKX-STXHMFSFSA-N
MW392.45 g/mol
LogP1.90
Rot. Bonds7

About (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 133110647) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID133110647
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@@H](C(=O)NC(C)(C)C(=O)O)[C@@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C20H28N2O6/c1-6-20(18(26)27)11-14(16(23)21-19(2,3)17(24)25)15(22(20)4)12-7-9-13(28-5)10-8-12/h7-10,14-15H,6,11H2,1-5H3,(H,21,23)(H,24,25)(H,26,27)/t14-,15-,20-/m1/s1
InChIKeyIWHVOGIABAXSKX-STXHMFSFSA-N
XLogP1.90
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 133110647) is (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@]1(C(=O)O)C[C@@H](C(=O)NC(C)(C)C(=O)O)[C@@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is IWHVOGIABAXSKX-STXHMFSFSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-6-20(18(26)27)11-14(16(23)21-19(2,3)17(24)25)15(22(20)4)12-7-9-13(28-5)10-8-12/h7-10,14-15H,6,11H2,1-5H3,(H,21,23)(H,24,25)(H,26,27)/t14-,15-,20-/m1/s1.
What are the key properties of (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 133110647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).