ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate

C32H39N7O6 — CID 18916638

IUPACethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
SMILES[H]/N=C(\N)c1ccc(OCC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(CC(C)C)C(=O)OCC)c3n2)c1
InChIInChI=1S/C32H39N7O6/c1-8-42-24-14-13-20(27(33)34)17-25(24)45-32-36-28-26(35-19(5)39(28)23(15-18(3)4)31(41)43-9-2)29(37-32)44-22-12-10-11-21(16-22)30(40)38(6)7/h10-14,16-18,23H,8-9,15H2,1-7H3,(H3,33,34)
InChIKeyMXYWAWSMTSRJJV-UHFFFAOYSA-N
MW617.71 g/mol
LogP5.25
Rot. Bonds13

About ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate

ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate (PubChem CID 18916638) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
PubChem CID18916638
Molecular FormulaC32H39N7O6
Molecular Weight617.71 g/mol
Exact Mass617.30
IUPAC Nameethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
SMILES[H]/N=C(\N)c1ccc(OCC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(CC(C)C)C(=O)OCC)c3n2)c1
InChIInChI=1S/C32H39N7O6/c1-8-42-24-14-13-20(27(33)34)17-25(24)45-32-36-28-26(35-19(5)39(28)23(15-18(3)4)31(41)43-9-2)29(37-32)44-22-12-10-11-21(16-22)30(40)38(6)7/h10-14,16-18,23H,8-9,15H2,1-7H3,(H3,33,34)
InChIKeyMXYWAWSMTSRJJV-UHFFFAOYSA-N
XLogP5.25
TPSA167.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
CID 18916764
2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
CID 18916651
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 57244385
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 70098273
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
CID 135430987
ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate
CID 135819680
3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate (CID 18916638) is ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate is [H]/N=C(\N)c1ccc(OCC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(CC(C)C)C(=O)OCC)c3n2)c1.
What is the InChIKey of ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate?
The InChIKey is MXYWAWSMTSRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-8-42-24-14-13-20(27(33)34)17-25(24)45-32-36-28-26(35-19(5)39(28)23(15-18(3)4)31(41)43-9-2)29(37-32)44-22-12-10-11-21(16-22)30(40)38(6)7/h10-14,16-18,23H,8-9,15H2,1-7H3,(H3,33,34).
What are the key properties of ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate?
ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate has a molecular weight of 617.71 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate is sourced from PubChem (CID 18916638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).