4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid

C30H40N2O6 — CID 44265870

IUPAC4-(1,3-benzodioxol-5-yl)-1-[1-(dibutylamino)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C(C)N1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChIInChI=1S/C30H40N2O6/c1-5-7-15-31(16-8-6-2)29(33)20(3)32-18-24(22-11-14-25-26(17-22)38-19-37-25)27(30(34)35)28(32)21-9-12-23(36-4)13-10-21/h9-14,17,20,24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)
InChIKeyMUDAUNJNTOHWSU-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.80
Rot. Bonds12

About 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid

4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid (PubChem CID 44265870) has the molecular formula C30H40N2O6 and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[1-(dibutylamino)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
PubChem CID44265870
Molecular FormulaC30H40N2O6
Molecular Weight524.60 g/mol
Exact Mass524.29
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[1-(dibutylamino)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C(C)N1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChIInChI=1S/C30H40N2O6/c1-5-7-15-31(16-8-6-2)29(33)20(3)32-18-24(22-11-14-25-26(17-22)38-19-37-25)27(30(34)35)28(32)21-9-12-23(36-4)13-10-21/h9-14,17,20,24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)
InChIKeyMUDAUNJNTOHWSU-UHFFFAOYSA-N
XLogP2.80
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity764

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
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
(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
(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-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
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 5310990
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2853693

Frequently Asked Questions

What is the IUPAC name of 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid (CID 44265870) is 4-(1,3-benzodioxol-5-yl)-1-[1-(dibutylamino)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)C(C)N1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.
What is the InChIKey of 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid?
The InChIKey is MUDAUNJNTOHWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-5-7-15-31(16-8-6-2)29(33)20(3)32-18-24(22-11-14-25-26(17-22)38-19-37-25)27(30(34)35)28(32)21-9-12-23(36-4)13-10-21/h9-14,17,20,24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35).
What are the key properties of 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid?
4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid has a molecular weight of 524.60 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44265870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).