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

C31H42N2O6 — CID 10578320

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C31H42N2O6/c1-20(2)12-14-32(15-13-21(3)4)28(34)18-33-17-25(23-8-11-26-27(16-23)39-19-38-26)29(31(35)36)30(33)22-6-9-24(37-5)10-7-22/h6-11,16,20-21,25,29-30H,12-15,17-19H2,1-5H3,(H,35,36)/t25-,29-,30+/m0/s1
InChIKeyOHMZTHZRNDTINA-JPHFWNGBSA-N
MW538.69 g/mol
LogP5.19
Rot. Bonds12

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10578320) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)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-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10578320
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C31H42N2O6/c1-20(2)12-14-32(15-13-21(3)4)28(34)18-33-17-25(23-8-11-26-27(16-23)39-19-38-26)29(31(35)36)30(33)22-6-9-24(37-5)10-7-22/h6-11,16,20-21,25,29-30H,12-15,17-19H2,1-5H3,(H,35,36)/t25-,29-,30+/m0/s1
InChIKeyOHMZTHZRNDTINA-JPHFWNGBSA-N
XLogP5.19
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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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-[bis(3-methylbutyl)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-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10578320) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)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-[bis(3-methylbutyl)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-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CCC(C)C)CCC(C)C)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OHMZTHZRNDTINA-JPHFWNGBSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-20(2)12-14-32(15-13-21(3)4)28(34)18-33-17-25(23-8-11-26-27(16-23)39-19-38-26)29(31(35)36)30(33)22-6-9-24(37-5)10-7-22/h6-11,16,20-21,25,29-30H,12-15,17-19H2,1-5H3,(H,35,36)/t25-,29-,30+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 538.69 g/mol, XLogP of 5.19, 12 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-[bis(3-methylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10578320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).