(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C28H38N2O7S — CID 10209320

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10209320) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 10209320
• Molecular Formula: C28H38N2O7S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.24
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C28H38N2O7S/c1-5-12-30(38(33,34)17-19(2)3)14-13-29-16-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/t23-,26-,27+/m1/s1
• InChIKey: KFYQTBHXMOGBAB-MVNQZMKCSA-N
• XLogP: 3.96
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10209320) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC(C)C.

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

The InChIKey is KFYQTBHXMOGBAB-MVNQZMKCSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-5-12-30(38(33,34)17-19(2)3)14-13-29-16-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/t23-,26-,27+/m1/s1.

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 546.69 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10209320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).