4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid

C34H38N2O4 — CID 22322824

IUPAC4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)CN1CC(c2ccc3occc3c2)C(C(=O)O)C1c1ccc(CC)cc1)c1cccc(C)c1
InChIInChI=1S/C34H38N2O4/c1-4-6-17-36(28-9-7-8-23(3)19-28)31(37)22-35-21-29(26-14-15-30-27(20-26)16-18-40-30)32(34(38)39)33(35)25-12-10-24(5-2)11-13-25/h7-16,18-20,29,32-33H,4-6,17,21-22H2,1-3H3,(H,38,39)
InChIKeyNKNIYWNKDDSBGB-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.98
Rot. Bonds10

About 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid

4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322824) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322824
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)CN1CC(c2ccc3occc3c2)C(C(=O)O)C1c1ccc(CC)cc1)c1cccc(C)c1
InChIInChI=1S/C34H38N2O4/c1-4-6-17-36(28-9-7-8-23(3)19-28)31(37)22-35-21-29(26-14-15-30-27(20-26)16-18-40-30)32(34(38)39)33(35)25-12-10-24(5-2)11-13-25/h7-16,18-20,29,32-33H,4-6,17,21-22H2,1-3H3,(H,38,39)
InChIKeyNKNIYWNKDDSBGB-UHFFFAOYSA-N
XLogP6.98
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 22322490
(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54515381
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10698066
(2S,3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54059988
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54288394
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 54515196
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 58848132
4-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22323014
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20870393
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102023889

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid (CID 22322824) is 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3occc3c2)C(C(=O)O)C1c1ccc(CC)cc1)c1cccc(C)c1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NKNIYWNKDDSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-4-6-17-36(28-9-7-8-23(3)19-28)31(37)22-35-21-29(26-14-15-30-27(20-26)16-18-40-30)32(34(38)39)33(35)25-12-10-24(5-2)11-13-25/h7-16,18-20,29,32-33H,4-6,17,21-22H2,1-3H3,(H,38,39).
What are the key properties of 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 538.69 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).