(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C31H33FN2O6 — CID 10792711

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H33FN2O6/c1-4-18-12-22(32)13-19(5-2)29(18)33-27(35)16-34-15-24(21-8-11-25-26(14-21)40-17-39-25)28(31(36)37)30(34)20-6-9-23(38-3)10-7-20/h6-14,24,28,30H,4-5,15-17H2,1-3H3,(H,33,35)(H,36,37)/t24-,28-,30+/m1/s1
InChIKeyGAICYMPBDZVZOU-MLWJCNIFSA-N
MW548.61 g/mol
LogP5.17
Rot. Bonds9

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10792711) has the molecular formula C31H33FN2O6 and a molecular weight of 548.61 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10792711
Molecular FormulaC31H33FN2O6
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H33FN2O6/c1-4-18-12-22(32)13-19(5-2)29(18)33-27(35)16-34-15-24(21-8-11-25-26(14-21)40-17-39-25)28(31(36)37)30(34)20-6-9-23(38-3)10-7-20/h6-14,24,28,30H,4-5,15-17H2,1-3H3,(H,33,35)(H,36,37)/t24-,28-,30+/m1/s1
InChIKeyGAICYMPBDZVZOU-MLWJCNIFSA-N
XLogP5.17
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-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
Atrasentan Hydrochloride
CID 159595
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-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
4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(3-fluoro-4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10119177
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(isobutyl-methyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10504475
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(hexyl-methyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10553316
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(3-methyl-butyl)-carbamoyl]-methyl}-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10578320
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(diisobutylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10601795

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10792711) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GAICYMPBDZVZOU-MLWJCNIFSA-N. The full InChI is InChI=1S/C31H33FN2O6/c1-4-18-12-22(32)13-19(5-2)29(18)33-27(35)16-34-15-24(21-8-11-25-26(14-21)40-17-39-25)28(31(36)37)30(34)20-6-9-23(38-3)10-7-20/h6-14,24,28,30H,4-5,15-17H2,1-3H3,(H,33,35)(H,36,37)/t24-,28-,30+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 548.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10792711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).