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

C28H38N2O7S — CID 102426220

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 102426220) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 102426220
• Molecular Formula: C28H38N2O7S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.24
• IUPAC Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCN(CCC)S(=O)(=O)CC)cc1
• InChI: InChI=1S/C28H38N2O7S/c1-4-13-30(38(33,34)6-3)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)26(28(31)32)27(29)20-7-10-22(11-8-20)35-16-5-2/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/t23-,26-,27+/m0/s1
• InChIKey: HKNIOUMSANFBTD-MSLLRLGPSA-N
• XLogP: 4.11
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (CID 102426220) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCN(CCC)S(=O)(=O)CC)cc1.

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

The InChIKey is HKNIOUMSANFBTD-MSLLRLGPSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-4-13-30(38(33,34)6-3)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)26(28(31)32)27(29)20-7-10-22(11-8-20)35-16-5-2/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/t23-,26-,27+/m0/s1.

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 546.69 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102426220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).