3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid

C19H22N8O3 — CID 19921435

IUPAC3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3nc(C(=O)NCCC(=O)O)nc(N(C)C)c3n2C)cc1
InChIInChI=1S/C19H22N8O3/c1-26(2)18-13-15(23-16(25-18)19(30)22-9-8-12(28)29)24-17(27(13)3)11-6-4-10(5-7-11)14(20)21/h4-7H,8-9H2,1-3H3,(H3,20,21)(H,22,30)(H,28,29)
InChIKeyUQBQRGNPVSRNMY-UHFFFAOYSA-N
MW410.44 g/mol
LogP0.58
Rot. Bonds7

About 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid

3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid (PubChem CID 19921435) has the molecular formula C19H22N8O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
PubChem CID19921435
Molecular FormulaC19H22N8O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3nc(C(=O)NCCC(=O)O)nc(N(C)C)c3n2C)cc1
InChIInChI=1S/C19H22N8O3/c1-26(2)18-13-15(23-16(25-18)19(30)22-9-8-12(28)29)24-17(27(13)3)11-6-4-10(5-7-11)14(20)21/h4-7H,8-9H2,1-3H3,(H3,20,21)(H,22,30)(H,28,29)
InChIKeyUQBQRGNPVSRNMY-UHFFFAOYSA-N
XLogP0.58
TPSA163.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
CID 135548446
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
4-[[[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 19921545
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid (CID 19921435) is 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(-c2nc3nc(C(=O)NCCC(=O)O)nc(N(C)C)c3n2C)cc1.
What is the InChIKey of 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid?
The InChIKey is UQBQRGNPVSRNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3/c1-26(2)18-13-15(23-16(25-18)19(30)22-9-8-12(28)29)24-17(27(13)3)11-6-4-10(5-7-11)14(20)21/h4-7H,8-9H2,1-3H3,(H3,20,21)(H,22,30)(H,28,29).
What are the key properties of 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid?
3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid has a molecular weight of 410.44 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 19921435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).