(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid

C25H40N2O6S — CID 91350640

IUPAC(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)CCCNCCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCC
InChIInChI=1S/C25H40N2O6S/c1-3-5-6-14-34(30,31)15-7-11-26-12-13-27-17-20(24(25(28)29)21(27)8-4-2)19-9-10-22-23(16-19)33-18-32-22/h9-10,16,20-21,24,26H,3-8,11-15,17-18H2,1-2H3,(H,28,29)/t20-,21-,24+/m1/s1
InChIKeyXTCDOQBQJUFFKS-LGVFNWMJSA-N
MW496.67 g/mol
LogP3.27
Rot. Bonds15

About (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid (PubChem CID 91350640) has the molecular formula C25H40N2O6S and a molecular weight of 496.67 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
PubChem CID91350640
Molecular FormulaC25H40N2O6S
Molecular Weight496.67 g/mol
Exact Mass496.26
IUPAC Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)CCCNCCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCC
InChIInChI=1S/C25H40N2O6S/c1-3-5-6-14-34(30,31)15-7-11-26-12-13-27-17-20(24(25(28)29)21(27)8-4-2)19-9-10-22-23(16-19)33-18-32-22/h9-10,16,20-21,24,26H,3-8,11-15,17-18H2,1-2H3,(H,28,29)/t20-,21-,24+/m1/s1
InChIKeyXTCDOQBQJUFFKS-LGVFNWMJSA-N
XLogP3.27
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 22612929
methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate
CID 22322982
methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 22322701
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
CID 58848988
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
CID 20870414
4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 22322694
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
CID 20870197
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 10650638
4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 22322706
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid (CID 91350640) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)CCCNCCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCC.
What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid?
The InChIKey is XTCDOQBQJUFFKS-LGVFNWMJSA-N. The full InChI is InChI=1S/C25H40N2O6S/c1-3-5-6-14-34(30,31)15-7-11-26-12-13-27-17-20(24(25(28)29)21(27)8-4-2)19-9-10-22-23(16-19)33-18-32-22/h9-10,16,20-21,24,26H,3-8,11-15,17-18H2,1-2H3,(H,28,29)/t20-,21-,24+/m1/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid?
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid has a molecular weight of 496.67 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91350640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).