(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C33H38N2O6 — CID 100950175

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 100950175) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 100950175
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-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)NC(CC(C)(C)C)c2ccccc2)cc1
• InChI: InChI=1S/C33H38N2O6/c1-33(2,3)17-26(21-8-6-5-7-9-21)34-29(36)19-35-18-25(23-12-15-27-28(16-23)41-20-40-27)30(32(37)38)31(35)22-10-13-24(39-4)14-11-22/h5-16,25-26,30-31H,17-20H2,1-4H3,(H,34,36)(H,37,38)/t25-,26?,30-,31+/m0/s1
• InChIKey: GQPZSZRJZWLIAV-QESFUIFOSA-N
• XLogP: 5.56
• 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	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 100950175) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-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)NC(CC(C)(C)C)c2ccccc2)cc1.

What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is GQPZSZRJZWLIAV-QESFUIFOSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-33(2,3)17-26(21-8-6-5-7-9-21)34-29(36)19-35-18-25(23-12-15-27-28(16-23)41-20-40-27)30(32(37)38)31(35)22-10-13-24(39-4)14-11-22/h5-16,25-26,30-31H,17-20H2,1-4H3,(H,34,36)(H,37,38)/t25-,26?,30-,31+/m0/s1.

What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 5.56, 9 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)-1-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 100950175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).