(2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C21H33N3O4 — CID 56743215

IUPAC(2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCN(C)C)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H33N3O4/c1-7-21(20(26)27)14-17(19(25)23(4)13-12-22(2)3)18(24(21)5)15-8-10-16(28-6)11-9-15/h8-11,17-18H,7,12-14H2,1-6H3,(H,26,27)/t17-,18-,21-/m0/s1
InChIKeyDLCQFLUUYXYDDD-WFXMLNOXSA-N
MW391.51 g/mol
LogP1.94
Rot. Bonds8

About (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56743215) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56743215
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCN(C)C)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H33N3O4/c1-7-21(20(26)27)14-17(19(25)23(4)13-12-22(2)3)18(24(21)5)15-8-10-16(28-6)11-9-15/h8-11,17-18H,7,12-14H2,1-6H3,(H,26,27)/t17-,18-,21-/m0/s1
InChIKeyDLCQFLUUYXYDDD-WFXMLNOXSA-N
XLogP1.94
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-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)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56743215) is (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCN(C)C)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DLCQFLUUYXYDDD-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-7-21(20(26)27)14-17(19(25)23(4)13-12-22(2)3)18(24(21)5)15-8-10-16(28-6)11-9-15/h8-11,17-18H,7,12-14H2,1-6H3,(H,26,27)/t17-,18-,21-/m0/s1.
What are the key properties of (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-[2-(dimethylamino)ethyl-methylcarbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56743215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).