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

C28H36N2O6 — CID 10648937

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
InChIKeyBSMQWDCPKODFQI-WDDWZANVSA-N
MW496.60 g/mol
LogP4.30
Rot. Bonds11

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10648937) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10648937
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
InChIKeyBSMQWDCPKODFQI-WDDWZANVSA-N
XLogP4.30
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Atrasentan
CID 159594
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-
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 (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10648937) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSMQWDCPKODFQI-WDDWZANVSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10648937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).