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

C26H31N3O6 — CID 57164863

IUPAC[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]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)cc2)cc1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)25(32)35-15-34-22(30)13-19-12-20(29-24(19)31)14-33-21-10-8-17(9-11-21)16-4-6-18(7-5-16)23(27)28/h4-11,19-20H,12-15H2,1-3H3,(H3,27,28)(H,29,31)/t19-,20-/m0/s1
InChIKeyCDZKPGHKGLLCOM-PMACEKPBSA-N
MW481.55 g/mol
LogP3.00
Rot. Bonds9

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

[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 57164863) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID57164863
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]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)cc2)cc1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)25(32)35-15-34-22(30)13-19-12-20(29-24(19)31)14-33-21-10-8-17(9-11-21)16-4-6-18(7-5-16)23(27)28/h4-11,19-20H,12-15H2,1-3H3,(H3,27,28)(H,29,31)/t19-,20-/m0/s1
InChIKeyCDZKPGHKGLLCOM-PMACEKPBSA-N
XLogP3.00
TPSA140.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.00
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)-2-fluorophenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 22867121
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
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
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-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
[amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate
CID 57307372
tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 152773240

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 57164863) is [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]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)cc2)cc1.
What is the InChIKey of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is CDZKPGHKGLLCOM-PMACEKPBSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-26(2,3)25(32)35-15-34-22(30)13-19-12-20(29-24(19)31)14-33-21-10-8-17(9-11-21)16-4-6-18(7-5-16)23(27)28/h4-11,19-20H,12-15H2,1-3H3,(H3,27,28)(H,29,31)/t19-,20-/m0/s1.
What are the key properties of [2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 481.55 g/mol, XLogP of 3.00, 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)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57164863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).