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

C29H39FN2O7S — CID 10167052

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCC(C)C
InChIInChI=1S/C29H39FN2O7S/c1-5-11-32(40(35,36)14-10-19(2)3)13-12-31-17-22(20-6-9-25-26(16-20)39-18-38-25)27(29(33)34)28(31)21-7-8-24(37-4)23(30)15-21/h6-9,15-16,19,22,27-28H,5,10-14,17-18H2,1-4H3,(H,33,34)/t22-,27-,28+/m1/s1
InChIKeyUPGYMGTUYVNKAQ-OFEZKSIWSA-N
MW578.70 g/mol
LogP4.49
Rot. Bonds13

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10167052) 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)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(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-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10167052
Molecular FormulaC29H39FN2O7S
Molecular Weight578.70 g/mol
Exact Mass578.25
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCC(C)C
InChIInChI=1S/C29H39FN2O7S/c1-5-11-32(40(35,36)14-10-19(2)3)13-12-31-17-22(20-6-9-25-26(16-20)39-18-38-25)27(29(33)34)28(31)21-7-8-24(37-4)23(30)15-21/h6-9,15-16,19,22,27-28H,5,10-14,17-18H2,1-4H3,(H,33,34)/t22-,27-,28+/m1/s1
InChIKeyUPGYMGTUYVNKAQ-OFEZKSIWSA-N
XLogP4.49
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[3-methylbutylsulfonyl(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-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10167052) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(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-[3-methylbutylsulfonyl(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-[3-methylbutylsulfonyl(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)CCC(C)C.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UPGYMGTUYVNKAQ-OFEZKSIWSA-N. The full InChI is InChI=1S/C29H39FN2O7S/c1-5-11-32(40(35,36)14-10-19(2)3)13-12-31-17-22(20-6-9-25-26(16-20)39-18-38-25)27(29(33)34)28(31)21-7-8-24(37-4)23(30)15-21/h6-9,15-16,19,22,27-28H,5,10-14,17-18H2,1-4H3,(H,33,34)/t22-,27-,28+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]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)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[3-methylbutylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10167052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).