(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C27H26N2O7 — CID 10624915

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)O)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O7/c1-33-19-8-3-16(4-9-19)25-24(26(30)31)21(17-5-12-22-23(13-17)36-15-35-22)14-29(25)27(32)28-18-6-10-20(34-2)11-7-18/h3-13,21,24-25H,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-,24-,25+/m0/s1
InChIKeyXWSUCRAODWFKKP-GVXSCFBNSA-N
MW490.51 g/mol
LogP4.51
Rot. Bonds6

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 10624915) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID10624915
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)O)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O7/c1-33-19-8-3-16(4-9-19)25-24(26(30)31)21(17-5-12-22-23(13-17)36-15-35-22)14-29(25)27(32)28-18-6-10-20(34-2)11-7-18/h3-13,21,24-25H,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-,24-,25+/m0/s1
InChIKeyXWSUCRAODWFKKP-GVXSCFBNSA-N
XLogP4.51
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-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,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 10624915) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is COc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)O)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XWSUCRAODWFKKP-GVXSCFBNSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-33-19-8-3-16(4-9-19)25-24(26(30)31)21(17-5-12-22-23(13-17)36-15-35-22)14-29(25)27(32)28-18-6-10-20(34-2)11-7-18/h3-13,21,24-25H,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10624915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).