2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid

C31H28ClN7O5 — CID 18916651

IUPAC2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(Cl)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(Cc4ccccc4)C(=O)O)c3n2)c1
InChIInChI=1S/C31H28ClN7O5/c1-17-35-25-27(39(17)23(30(41)42)14-18-8-5-4-6-9-18)36-31(44-24-16-19(26(33)34)12-13-22(24)32)37-28(25)43-21-11-7-10-20(15-21)29(40)38(2)3/h4-13,15-16,23H,14H2,1-3H3,(H3,33,34)(H,41,42)
InChIKeyQAALHCGXLRSSFS-UHFFFAOYSA-N
MW614.06 g/mol
LogP5.23
Rot. Bonds10

About 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid

2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid (PubChem CID 18916651) has the molecular formula C31H28ClN7O5 and a molecular weight of 614.06 g/mol. Its IUPAC name is 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
PubChem CID18916651
Molecular FormulaC31H28ClN7O5
Molecular Weight614.06 g/mol
Exact Mass613.18
IUPAC Name2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(Cl)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(Cc4ccccc4)C(=O)O)c3n2)c1
InChIInChI=1S/C31H28ClN7O5/c1-17-35-25-27(39(17)23(30(41)42)14-18-8-5-4-6-9-18)36-31(44-24-16-19(26(33)34)12-13-22(24)32)37-28(25)43-21-11-7-10-20(15-21)29(40)38(2)3/h4-13,15-16,23H,14H2,1-3H3,(H3,33,34)(H,41,42)
InChIKeyQAALHCGXLRSSFS-UHFFFAOYSA-N
XLogP5.23
TPSA169.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
CID 18916638
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
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
CID 135430987
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate
CID 70098273
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 57244385
4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide
CID 18917022
4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
CID 135960583

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid (CID 18916651) is 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(Cl)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(Cc4ccccc4)C(=O)O)c3n2)c1.
What is the InChIKey of 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid?
The InChIKey is QAALHCGXLRSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O5/c1-17-35-25-27(39(17)23(30(41)42)14-18-8-5-4-6-9-18)36-31(44-24-16-19(26(33)34)12-13-22(24)32)37-28(25)43-21-11-7-10-20(15-21)29(40)38(2)3/h4-13,15-16,23H,14H2,1-3H3,(H3,33,34)(H,41,42).
What are the key properties of 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid?
2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid has a molecular weight of 614.06 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 18916651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).