2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C30H33N3O6 — CID 70049998

IUPAC2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCCc4ccc(OC)c(OC)c4)C(=O)N3)cc2)cc1
InChIInChI=1S/C30H33N3O6/c1-36-26-12-3-19(15-27(26)37-2)13-14-38-28(34)17-23-16-24(33-30(23)35)18-39-25-10-8-21(9-11-25)20-4-6-22(7-5-20)29(31)32/h3-12,15,23-24H,13-14,16-18H2,1-2H3,(H3,31,32)(H,33,35)/t23-,24-/m0/s1
InChIKeyQBJNYNAXOZNSGF-ZEQRLZLVSA-N
MW531.61 g/mol
LogP3.71
Rot. Bonds12

About 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 70049998) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID70049998
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCCc4ccc(OC)c(OC)c4)C(=O)N3)cc2)cc1
InChIInChI=1S/C30H33N3O6/c1-36-26-12-3-19(15-27(26)37-2)13-14-38-28(34)17-23-16-24(33-30(23)35)18-39-25-10-8-21(9-11-25)20-4-6-22(7-5-20)29(31)32/h3-12,15,23-24H,13-14,16-18H2,1-2H3,(H3,31,32)(H,33,35)/t23-,24-/m0/s1
InChIKeyQBJNYNAXOZNSGF-ZEQRLZLVSA-N
XLogP3.71
TPSA132.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 22867121
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
CID 22867134
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 153274999
propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57031882
2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 56998147

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 70049998) is 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCCc4ccc(OC)c(OC)c4)C(=O)N3)cc2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is QBJNYNAXOZNSGF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-36-26-12-3-19(15-27(26)37-2)13-14-38-28(34)17-23-16-24(33-30(23)35)18-39-25-10-8-21(9-11-25)20-4-6-22(7-5-20)29(31)32/h3-12,15,23-24H,13-14,16-18H2,1-2H3,(H3,31,32)(H,33,35)/t23-,24-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 531.61 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 70049998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).