(2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid

C26H34N2O6 — CID 10814222

IUPAC(2R,3R,4S)-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=C(C=C(C=C3)OC)OC
InChIInChI=1S/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-21(20-12-11-19(33-4)14-22(20)34-5)24(26(30)31)25(28)17-7-9-18(32-3)10-8-17/h7-12,14,21,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/t21-,24-,25+/m1/s1
InChIKeyDNIGUSWIAUIEJP-SDUSCBPUSA-N
MW470.60 g/mol
LogP0.90
Rot. Bonds10

About (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid (PubChem CID 10814222) has the molecular formula C26H34N2O6 and a molecular weight of 470.60 g/mol. Its IUPAC name is (2R,3R,4S)-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
PubChem CID10814222
Molecular FormulaC26H34N2O6
Molecular Weight470.60 g/mol
Exact Mass470.24
IUPAC Name(2R,3R,4S)-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=C(C=C(C=C3)OC)OC
InChIInChI=1S/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-21(20-12-11-19(33-4)14-22(20)34-5)24(26(30)31)25(28)17-7-9-18(32-3)10-8-17/h7-12,14,21,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/t21-,24-,25+/m1/s1
InChIKeyDNIGUSWIAUIEJP-SDUSCBPUSA-N
XLogP0.90
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity668

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid (CID 10814222) is (2R,3R,4S)-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=C(C=C(C=C3)OC)OC.
What is the InChIKey of (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid?
The InChIKey is DNIGUSWIAUIEJP-SDUSCBPUSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-21(20-12-11-19(33-4)14-22(20)34-5)24(26(30)31)25(28)17-7-9-18(32-3)10-8-17/h7-12,14,21,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/t21-,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid has a molecular weight of 470.60 g/mol, XLogP of 0.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10814222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).