4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C32H36N2O6 — CID 18417467

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CC)C(=O)C(C1=CC=CC=C1)N2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5
InChIInChI=1S/C32H36N2O6/c1-4-17-33(5-2)31(35)30(21-9-7-6-8-10-21)34-19-25(23-13-16-26-27(18-23)40-20-39-26)28(32(36)37)29(34)22-11-14-24(38-3)15-12-22/h6-16,18,25,28-30H,4-5,17,19-20H2,1-3H3,(H,36,37)
InChIKeyHTZFRFHEGZEDFR-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.80
Rot. Bonds10

About 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 18417467) has the molecular formula C32H36N2O6 and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID18417467
Molecular FormulaC32H36N2O6
Molecular Weight544.60 g/mol
Exact Mass544.26
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CC)C(=O)C(C1=CC=CC=C1)N2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5
InChIInChI=1S/C32H36N2O6/c1-4-17-33(5-2)31(35)30(21-9-7-6-8-10-21)34-19-25(23-13-16-26-27(18-23)40-20-39-26)28(32(36)37)29(34)22-11-14-24(38-3)15-12-22/h6-16,18,25,28-30H,4-5,17,19-20H2,1-3H3,(H,36,37)
InChIKeyHTZFRFHEGZEDFR-UHFFFAOYSA-N
XLogP2.80
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity841

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Atrasentan
CID 159594
A-192621
CID 5310991
Abt-546
CID 9915028
Atrasentan Hydrochloride
CID 159595
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-fluoro-4-methoxy-phenyl)-1-{2-[(pentane-1-sulfonyl)-propyl-amino]-ethyl}-pyrrolidine-3-carboxylic acid
CID 9916235
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-[2-(2-oxo-pyrrolidin-1-yl)-ethyl]-pyrrolidine-3-carboxylic acid
CID 9806559
4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 9914310
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(2,2-dimethyl-pentyl)-pyrrolidine-3-carboxylic acid
CID 10278777
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzofuran-5-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10346184
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl-phenylcarbamoyl)-methyl]-2-[4-(2-methoxy-ethoxy)-phenyl]-pyrrolidine-3-carboxylic acid
CID 10816963
4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 44265870
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 5310990

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 18417467) is 4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCN(CC)C(=O)C(C1=CC=CC=C1)N2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5.
What is the InChIKey of 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HTZFRFHEGZEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-4-17-33(5-2)31(35)30(21-9-7-6-8-10-21)34-19-25(23-13-16-26-27(18-23)40-20-39-26)28(32(36)37)29(34)22-11-14-24(38-3)15-12-22/h6-16,18,25,28-30H,4-5,17,19-20H2,1-3H3,(H,36,37).
What are the key properties of 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 544.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-Benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18417467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).