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

C29H39FN2O7S — CID 69272916

IUPAC4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N(CCC)CCN1CC(C(=O)O)C(c2ccc3c(c2)O[C@H](c2ccc(OC)c(F)c2)O3)C1
InChIInChI=1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(23(19-31)28(33)34)20-8-11-26-27(17-20)39-29(38-26)21-9-10-25(37-3)24(30)16-21/h8-11,16-17,22-23,29H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/t22?,23?,29-/m1/s1
InChIKeyIYAFUGHWVNVWEZ-RZRYPWFSSA-N
MW578.70 g/mol
LogP4.64
Rot. Bonds14

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

4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 69272916) has the molecular formula C29H39FN2O7S and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID69272916
Molecular FormulaC29H39FN2O7S
Molecular Weight578.70 g/mol
Exact Mass578.25
IUPAC Name4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N(CCC)CCN1CC(C(=O)O)C(c2ccc3c(c2)O[C@H](c2ccc(OC)c(F)c2)O3)C1
InChIInChI=1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(23(19-31)28(33)34)20-8-11-26-27(17-20)39-29(38-26)21-9-10-25(37-3)24(30)16-21/h8-11,16-17,22-23,29H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/t22?,23?,29-/m1/s1
InChIKeyIYAFUGHWVNVWEZ-RZRYPWFSSA-N
XLogP4.64
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 69272916) is 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)N(CCC)CCN1CC(C(=O)O)C(c2ccc3c(c2)O[C@H](c2ccc(OC)c(F)c2)O3)C1.
What is the InChIKey of 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IYAFUGHWVNVWEZ-RZRYPWFSSA-N. The full InChI is InChI=1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(23(19-31)28(33)34)20-8-11-26-27(17-20)39-29(38-26)21-9-10-25(37-3)24(30)16-21/h8-11,16-17,22-23,29H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/t22?,23?,29-/m1/s1.
What are the key properties of 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 578.70 g/mol, XLogP of 4.64, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(3-fluoro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69272916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).