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

C28H37FN2O7S — CID 10120499

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10120499) has the molecular formula C28H37FN2O7S and a molecular weight of 564.68 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 10120499
• Molecular Formula: C28H37FN2O7S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.23
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-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)c(F)c1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C28H37FN2O7S/c1-5-10-31(39(34,35)16-18(2)3)12-11-30-15-21(19-6-9-24-25(14-19)38-17-37-24)26(28(32)33)27(30)20-7-8-23(36-4)22(29)13-20/h6-9,13-14,18,21,26-27H,5,10-12,15-17H2,1-4H3,(H,32,33)/t21-,26-,27+/m1/s1
• InChIKey: DLLJRVOHSIECEJ-ZFWHIUCFSA-N
• XLogP: 4.10
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.10
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-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10120499) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-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-(3-fluoro-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-(3-fluoro-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)c(F)c1)S(=O)(=O)CC(C)C.

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

The InChIKey is DLLJRVOHSIECEJ-ZFWHIUCFSA-N. The full InChI is InChI=1S/C28H37FN2O7S/c1-5-10-31(39(34,35)16-18(2)3)12-11-30-15-21(19-6-9-24-25(14-19)38-17-37-24)26(28(32)33)27(30)20-7-8-23(36-4)22(29)13-20/h6-9,13-14,18,21,26-27H,5,10-12,15-17H2,1-4H3,(H,32,33)/t21-,26-,27+/m1/s1.

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 4.10, 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-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10120499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).