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

C31H35FN2O7S — CID 10555516

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)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)Cc1ccccc1
InChIInChI=1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/t24-,29-,30+/m1/s1
InChIKeyQTVSQTWJVXHECP-DQWNXYKBSA-N
MW598.69 g/mol
LogP4.65
Rot. Bonds12

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10555516) has the molecular formula C31H35FN2O7S and a molecular weight of 598.69 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)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-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10555516
Molecular FormulaC31H35FN2O7S
Molecular Weight598.69 g/mol
Exact Mass598.21
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)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)Cc1ccccc1
InChIInChI=1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/t24-,29-,30+/m1/s1
InChIKeyQTVSQTWJVXHECP-DQWNXYKBSA-N
XLogP4.65
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)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)-1-[2-[benzylsulfonyl(propyl)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-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10555516) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)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-[benzylsulfonyl(propyl)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-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)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)Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QTVSQTWJVXHECP-DQWNXYKBSA-N. The full InChI is InChI=1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/t24-,29-,30+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 598.69 g/mol, XLogP of 4.65, 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)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10555516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).