[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C26H30FN3O6 — CID 22867121

IUPAC[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCOC(=O)C(C)(C)C)C(=O)N3)c(F)c2)cc1
InChIInChI=1S/C26H30FN3O6/c1-26(2,3)25(33)36-14-35-22(31)12-18-10-19(30-24(18)32)13-34-21-9-8-17(11-20(21)27)15-4-6-16(7-5-15)23(28)29/h4-9,11,18-19H,10,12-14H2,1-3H3,(H3,28,29)(H,30,32)/t18-,19-/m0/s1
InChIKeyLQGIGIHQWZODPN-OALUTQOASA-N
MW499.54 g/mol
LogP3.14
Rot. Bonds9

About [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 22867121) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID22867121
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCOC(=O)C(C)(C)C)C(=O)N3)c(F)c2)cc1
InChIInChI=1S/C26H30FN3O6/c1-26(2,3)25(33)36-14-35-22(31)12-18-10-19(30-24(18)32)13-34-21-9-8-17(11-20(21)27)15-4-6-16(7-5-15)23(28)29/h4-9,11,18-19H,10,12-14H2,1-3H3,(H3,28,29)(H,30,32)/t18-,19-/m0/s1
InChIKeyLQGIGIHQWZODPN-OALUTQOASA-N
XLogP3.14
TPSA140.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[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-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
CID 22867134
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57189217
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-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
4-(cyclohexylmethoxy)-3-fluorobenzenecarboximidamide
CID 62383562
methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856567

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 22867121) is [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCOC(=O)C(C)(C)C)C(=O)N3)c(F)c2)cc1.
What is the InChIKey of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is LQGIGIHQWZODPN-OALUTQOASA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-26(2,3)25(33)36-14-35-22(31)12-18-10-19(30-24(18)32)13-34-21-9-8-17(11-20(21)27)15-4-6-16(7-5-15)23(28)29/h4-9,11,18-19H,10,12-14H2,1-3H3,(H3,28,29)(H,30,32)/t18-,19-/m0/s1.
What are the key properties of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 499.54 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22867121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).