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

C29H39FN2O7S — CID 10303643

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10303643) has the molecular formula C29H39FN2O7S and a molecular weight of 578.70 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 10303643
• Molecular Formula: C29H39FN2O7S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.25
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCS(=O)(=O)N(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)CC(C)C
• InChI: InChI=1S/C29H39FN2O7S/c1-5-6-13-40(35,36)32(16-19(2)3)12-11-31-17-22(20-7-10-25-26(15-20)39-18-38-25)27(29(33)34)28(31)21-8-9-24(37-4)23(30)14-21/h7-10,14-15,19,22,27-28H,5-6,11-13,16-18H2,1-4H3,(H,33,34)/t22-,27-,28+/m1/s1
• InChIKey: YSQXZGCCJSUYOW-OFEZKSIWSA-N
• XLogP: 4.49
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	4.49
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)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10303643) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCS(=O)(=O)N(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)CC(C)C.

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

The InChIKey is YSQXZGCCJSUYOW-OFEZKSIWSA-N. The full InChI is InChI=1S/C29H39FN2O7S/c1-5-6-13-40(35,36)32(16-19(2)3)12-11-31-17-22(20-7-10-25-26(15-20)39-18-38-25)27(29(33)34)28(31)21-8-9-24(37-4)23(30)14-21/h7-10,14-15,19,22,27-28H,5-6,11-13,16-18H2,1-4H3,(H,33,34)/t22-,27-,28+/m1/s1.

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 578.70 g/mol, XLogP of 4.49, 13 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)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10303643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).