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

C30H34N2O7S — CID 102426216

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

(2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 102426216) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 102426216
• Molecular Formula: C30H34N2O7S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.21
• IUPAC Name: (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)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)c1ccccc1
• InChI: InChI=1S/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/t25-,28-,29+/m0/s1
• InChIKey: MILFOJJOOUJUJF-OWPQXHQJSA-N
• XLogP: 4.37
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 102426216) is (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)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)c1ccccc1.

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

The InChIKey is MILFOJJOOUJUJF-OWPQXHQJSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/t25-,28-,29+/m0/s1.

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

(2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102426216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).