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

C28H34F4N2O7S — CID 10651488

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)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)CCCC(F)(F)F
InChIInChI=1S/C28H34F4N2O7S/c1-3-10-34(42(37,38)13-4-9-28(30,31)32)12-11-33-16-20(18-5-8-23-24(15-18)41-17-40-23)25(27(35)36)26(33)19-6-7-22(39-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,35,36)/t20-,25-,26+/m1/s1
InChIKeyBMNFTWGABWKVKN-VANUSSGQSA-N
MW618.65 g/mol
LogP4.79
Rot. Bonds13

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10651488) has the molecular formula C28H34F4N2O7S and a molecular weight of 618.65 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)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-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10651488
Molecular FormulaC28H34F4N2O7S
Molecular Weight618.65 g/mol
Exact Mass618.20
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)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)CCCC(F)(F)F
InChIInChI=1S/C28H34F4N2O7S/c1-3-10-34(42(37,38)13-4-9-28(30,31)32)12-11-33-16-20(18-5-8-23-24(15-18)41-17-40-23)25(27(35)36)26(33)19-6-7-22(39-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,35,36)/t20-,25-,26+/m1/s1
InChIKeyBMNFTWGABWKVKN-VANUSSGQSA-N
XLogP4.79
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[propyl(4,4,4-trifluorobutylsulfonyl)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-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10651488) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)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-[propyl(4,4,4-trifluorobutylsulfonyl)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-[propyl(4,4,4-trifluorobutylsulfonyl)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)CCCC(F)(F)F.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BMNFTWGABWKVKN-VANUSSGQSA-N. The full InChI is InChI=1S/C28H34F4N2O7S/c1-3-10-34(42(37,38)13-4-9-28(30,31)32)12-11-33-16-20(18-5-8-23-24(15-18)41-17-40-23)25(27(35)36)26(33)19-6-7-22(39-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,35,36)/t20-,25-,26+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 618.65 g/mol, XLogP of 4.79, 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-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10651488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).