(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

C35H41FN2O6 — CID 54213438

IUPAC(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
SMILESCCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C35H41FN2O6/c1-6-22-14-25(36)15-23(7-2)32(22)37-30(39)17-38-16-28(27-12-13-29-34(21(27)5)44-19-43-29)31(35(40)41)33(38)24-8-10-26(11-9-24)42-18-20(3)4/h8-15,20,28,31,33H,6-7,16-19H2,1-5H3,(H,37,39)(H,40,41)/t28-,31?,33+/m1/s1
InChIKeyPXNGJPBPXJAERO-RXWNCDSGSA-N
MW604.72 g/mol
LogP6.50
Rot. Bonds11

About (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

(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 (PubChem CID 54213438) has the molecular formula C35H41FN2O6 and a molecular weight of 604.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54213438
Molecular FormulaC35H41FN2O6
Molecular Weight604.72 g/mol
Exact Mass604.29
IUPAC Name(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
SMILESCCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C35H41FN2O6/c1-6-22-14-25(36)15-23(7-2)32(22)37-30(39)17-38-16-28(27-12-13-29-34(21(27)5)44-19-43-29)31(35(40)41)33(38)24-8-10-26(11-9-24)42-18-20(3)4/h8-15,20,28,31,33H,6-7,16-19H2,1-5H3,(H,37,39)(H,40,41)/t28-,31?,33+/m1/s1
InChIKeyPXNGJPBPXJAERO-RXWNCDSGSA-N
XLogP6.50
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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)-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-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54110641
(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
(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)-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
(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54397119
(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]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 54259383
(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
(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid
CID 54198444
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is PXNGJPBPXJAERO-RXWNCDSGSA-N. The full InChI is InChI=1S/C35H41FN2O6/c1-6-22-14-25(36)15-23(7-2)32(22)37-30(39)17-38-16-28(27-12-13-29-34(21(27)5)44-19-43-29)31(35(40)41)33(38)24-8-10-26(11-9-24)42-18-20(3)4/h8-15,20,28,31,33H,6-7,16-19H2,1-5H3,(H,37,39)(H,40,41)/t28-,31?,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.72 g/mol, XLogP of 6.50, 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-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54213438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).