(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C34H38N2O4 — CID 54515381

IUPAC(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4occc4c3)CN2CC(=O)NCCCCc2cccc(C)c2)cc1
InChIInChI=1S/C34H38N2O4/c1-3-24-10-12-26(13-11-24)33-32(34(38)39)29(27-14-15-30-28(20-27)16-18-40-30)21-36(33)22-31(37)35-17-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-16,18-20,29,32-33H,3-5,8,17,21-22H2,1-2H3,(H,35,37)(H,38,39)/t29-,32+,33-/m1/s1
InChIKeyYMBKVIZCUFKMFG-KINHPLIHSA-N
MW538.69 g/mol
LogP6.28
Rot. Bonds11

About (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54515381) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID54515381
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4occc4c3)CN2CC(=O)NCCCCc2cccc(C)c2)cc1
InChIInChI=1S/C34H38N2O4/c1-3-24-10-12-26(13-11-24)33-32(34(38)39)29(27-14-15-30-28(20-27)16-18-40-30)21-36(33)22-31(37)35-17-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-16,18-20,29,32-33H,3-5,8,17,21-22H2,1-2H3,(H,35,37)(H,38,39)/t29-,32+,33-/m1/s1
InChIKeyYMBKVIZCUFKMFG-KINHPLIHSA-N
XLogP6.28
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 22322824
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54116782
(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 57149275
(2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid
CID 54003136
N-[3-(3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516624
(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-butoxyphenyl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54502404
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 100950170
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57135292
4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69423742
N-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
2-[(2R,3R)-3-methyl-2-phenylazetidin-1-yl]-N-propylacetamide
CID 96569500

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (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) is (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4occc4c3)CN2CC(=O)NCCCCc2cccc(C)c2)cc1.
What is the InChIKey of (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YMBKVIZCUFKMFG-KINHPLIHSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-3-24-10-12-26(13-11-24)33-32(34(38)39)29(27-14-15-30-28(20-27)16-18-40-30)21-36(33)22-31(37)35-17-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-16,18-20,29,32-33H,3-5,8,17,21-22H2,1-2H3,(H,35,37)(H,38,39)/t29-,32+,33-/m1/s1.
What are the key properties of (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 538.69 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54515381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).