(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

C34H37F2N3O5 — CID 54259383

IUPAC(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
SMILESCCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C34H37F2N3O5/c1-3-20-13-24(35)14-21(4-2)31(20)37-29(40)18-39-17-26(23-15-27(36)33-28(16-23)43-19-44-33)30(34(41)42)32(39)22-7-9-25(10-8-22)38-11-5-6-12-38/h7-10,13-16,26,30,32H,3-6,11-12,17-19H2,1-2H3,(H,37,40)(H,41,42)/t26-,30?,32+/m1/s1
InChIKeyRCKCSNGWYBJAMI-TULMOROLSA-N
MW605.68 g/mol
LogP5.90
Rot. Bonds9

About (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

(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 (PubChem CID 54259383) has the molecular formula C34H37F2N3O5 and a molecular weight of 605.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54259383
Molecular FormulaC34H37F2N3O5
Molecular Weight605.68 g/mol
Exact Mass605.27
IUPAC Name(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
SMILESCCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C34H37F2N3O5/c1-3-20-13-24(35)14-21(4-2)31(20)37-29(40)18-39-17-26(23-15-27(36)33-28(16-23)43-19-44-33)30(34(41)42)32(39)22-7-9-25(10-8-22)38-11-5-6-12-38/h7-10,13-16,26,30,32H,3-6,11-12,17-19H2,1-2H3,(H,37,40)(H,41,42)/t26-,30?,32+/m1/s1
InChIKeyRCKCSNGWYBJAMI-TULMOROLSA-N
XLogP5.90
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(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)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54336005
(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-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54507293
(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-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-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
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10579075
(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 54553707

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(N2CCCC2)cc1.
What is the InChIKey of (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?
The InChIKey is RCKCSNGWYBJAMI-TULMOROLSA-N. The full InChI is InChI=1S/C34H37F2N3O5/c1-3-20-13-24(35)14-21(4-2)31(20)37-29(40)18-39-17-26(23-15-27(36)33-28(16-23)43-19-44-33)30(34(41)42)32(39)22-7-9-25(10-8-22)38-11-5-6-12-38/h7-10,13-16,26,30,32H,3-6,11-12,17-19H2,1-2H3,(H,37,40)(H,41,42)/t26-,30?,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.68 g/mol, XLogP of 5.90, 9 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-(7-fluoro-1,3-benzodioxol-5-yl)-2-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54259383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).