methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate

C21H26N6O4 — CID 22077588

IUPACmethyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)[nH]c3n2C(C)C)cc1
InChIInChI=1S/C21H26N6O4/c1-12(2)27-18(14-9-7-13(8-10-14)17(22)23)24-16-19(27)25-21(30)26(20(16)29)11-5-4-6-15(28)31-3/h7-10,12H,4-6,11H2,1-3H3,(H3,22,23)(H,25,30)
InChIKeyLHXUNZWKKKEIAN-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.76
Rot. Bonds8

About methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate

methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate (PubChem CID 22077588) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate
PubChem CID22077588
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Namemethyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)[nH]c3n2C(C)C)cc1
InChIInChI=1S/C21H26N6O4/c1-12(2)27-18(14-9-7-13(8-10-14)17(22)23)24-16-19(27)25-21(30)26(20(16)29)11-5-4-6-15(28)31-3/h7-10,12H,4-6,11H2,1-3H3,(H3,22,23)(H,25,30)
InChIKeyLHXUNZWKKKEIAN-UHFFFAOYSA-N
XLogP1.76
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate
CID 22077582
methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate
CID 22077526
5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide
CID 22077652
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
CID 22098508
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate
CID 22098391
3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
CID 135548446
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397

Frequently Asked Questions

What is the IUPAC name of methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate?
The IUPAC name of methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate (CID 22077588) is methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate is [H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)[nH]c3n2C(C)C)cc1.
What is the InChIKey of methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate?
The InChIKey is LHXUNZWKKKEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-12(2)27-18(14-9-7-13(8-10-14)17(22)23)24-16-19(27)25-21(30)26(20(16)29)11-5-4-6-15(28)31-3/h7-10,12H,4-6,11H2,1-3H3,(H3,22,23)(H,25,30).
What are the key properties of methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate?
methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate has a molecular weight of 426.48 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate is sourced from PubChem (CID 22077588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).