(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

C34H40N2O6 — CID 54170824

IUPAC(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc([C@H]2C(C(=O)O)[C@@H](c3ccc4c(c3C)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIInChI=1S/C34H40N2O6/c1-5-17-40-25-13-11-24(12-14-25)32-30(34(38)39)27(26-15-16-28-33(21(26)4)42-20-41-28)18-36(32)19-29(37)35-31-22(6-2)9-8-10-23(31)7-3/h8-16,27,30,32H,5-7,17-20H2,1-4H3,(H,35,37)(H,38,39)/t27-,30?,32+/m1/s1
InChIKeyOUXCLZOLBCFNES-NDEMEXRCSA-N
MW572.70 g/mol
LogP6.12
Rot. Bonds11

About (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 54170824) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID54170824
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Name(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc([C@H]2C(C(=O)O)[C@@H](c3ccc4c(c3C)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIInChI=1S/C34H40N2O6/c1-5-17-40-25-13-11-24(12-14-25)32-30(34(38)39)27(26-15-16-28-33(21(26)4)42-20-41-28)18-36(32)19-29(37)35-31-22(6-2)9-8-10-23(31)7-3/h8-16,27,30,32H,5-7,17-20H2,1-4H3,(H,35,37)(H,38,39)/t27-,30?,32+/m1/s1
InChIKeyOUXCLZOLBCFNES-NDEMEXRCSA-N
XLogP6.12
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54380036
(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54363205
(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-butoxyphenyl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54502404
(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54213438
(2R,4S)-2-[4-(cyclopropylmethoxy)phenyl]-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54545071
(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54251879
(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54181806
(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54010571
4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 23294753
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 100950381
(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54033067
(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54270606

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (CID 54170824) is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is CCCOc1ccc([C@H]2C(C(=O)O)[C@@H](c3ccc4c(c3C)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1.
What is the InChIKey of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OUXCLZOLBCFNES-NDEMEXRCSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-5-17-40-25-13-11-24(12-14-25)32-30(34(38)39)27(26-15-16-28-33(21(26)4)42-20-41-28)18-36(32)19-29(37)35-31-22(6-2)9-8-10-23(31)7-3/h8-16,27,30,32H,5-7,17-20H2,1-4H3,(H,35,37)(H,38,39)/t27-,30?,32+/m1/s1.
What are the key properties of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 572.70 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54170824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).