(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C33H38N2O6 — CID 10745418

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10745418) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 10745418
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
• InChI: InChI=1S/C33H38N2O6/c1-19(2)24-7-6-8-25(20(3)4)31(24)34-29(36)17-35-16-26(22-11-14-27-28(15-22)41-18-40-27)30(33(37)38)32(35)21-9-12-23(39-5)13-10-21/h6-15,19-20,26,30,32H,16-18H2,1-5H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
• InChIKey: IJWIKFGUGIKEKW-FUKIBTTHSA-N
• XLogP: 6.15
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10745418) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1.

What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IJWIKFGUGIKEKW-FUKIBTTHSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-19(2)24-7-6-8-25(20(3)4)31(24)34-29(36)17-35-16-26(22-11-14-27-28(15-22)41-18-40-27)30(33(37)38)32(35)21-9-12-23(39-5)13-10-21/h6-15,19-20,26,30,32H,16-18H2,1-5H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1.

What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10745418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).