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

C28H36F2N2O6S — CID 10650638

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10650638) has the molecular formula C28H36F2N2O6S and a molecular weight of 566.67 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 10650638
• Molecular Formula: C28H36F2N2O6S
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.23
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/t21-,26-,27+/m1/s1
• InChIKey: ZTLLQALGTKLDDK-ZFWHIUCFSA-N
• XLogP: 4.77
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10650638) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1.

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

The InChIKey is ZTLLQALGTKLDDK-ZFWHIUCFSA-N. The full InChI is InChI=1S/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/t21-,26-,27+/m1/s1.

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 566.67 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 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)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10650638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).