5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide

C24H32Br2N6O4 — CID 22077652

IUPAC5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)O)c(=O)n(C)c3n2C2CCCCC2)cc1
InChIInChI=1S/C24H30N6O4.2BrH/c1-28-22-19(23(33)29(24(28)34)14-6-5-9-18(31)32)27-21(30(22)17-7-3-2-4-8-17)16-12-10-15(11-13-16)20(25)26;;/h10-13,17H,2-9,14H2,1H3,(H3,25,26)(H,31,32);2*1H
InChIKeyPURTUJCHFYYQTG-UHFFFAOYSA-N
MW628.37 g/mol
LogP3.76
Rot. Bonds8

About 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide

5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide (PubChem CID 22077652) has the molecular formula C24H32Br2N6O4 and a molecular weight of 628.37 g/mol. Its IUPAC name is 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide.

Molecular Properties

Compound Name5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide
PubChem CID22077652
Molecular FormulaC24H32Br2N6O4
Molecular Weight628.37 g/mol
Exact Mass626.09
IUPAC Name5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)O)c(=O)n(C)c3n2C2CCCCC2)cc1
InChIInChI=1S/C24H30N6O4.2BrH/c1-28-22-19(23(33)29(24(28)34)14-6-5-9-18(31)32)27-21(30(22)17-7-3-2-4-8-17)16-12-10-15(11-13-16)20(25)26;;/h10-13,17H,2-9,14H2,1H3,(H3,25,26)(H,31,32);2*1H
InChIKeyPURTUJCHFYYQTG-UHFFFAOYSA-N
XLogP3.76
TPSA148.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.37
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide?
The IUPAC name of 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide (CID 22077652) is 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide.
What is the SMILES notation for 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide?
The canonical SMILES for 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide is Br.Br.[H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)O)c(=O)n(C)c3n2C2CCCCC2)cc1.
What is the InChIKey of 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide?
The InChIKey is PURTUJCHFYYQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.2BrH/c1-28-22-19(23(33)29(24(28)34)14-6-5-9-18(31)32)27-21(30(22)17-7-3-2-4-8-17)16-12-10-15(11-13-16)20(25)26;;/h10-13,17H,2-9,14H2,1H3,(H3,25,26)(H,31,32);2*1H.
What are the key properties of 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide?
5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide has a molecular weight of 628.37 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide is sourced from PubChem (CID 22077652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).