3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride

C25H25ClN6O3S — CID 18412475

IUPAC3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(SCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)cnc3n2C)cc1
InChIInChI=1S/C25H24N6O3S.ClH/c1-30-21(15-35-19-9-7-16(8-10-19)23(26)27)29-20-13-17(14-28-24(20)30)25(34)31(12-11-22(32)33)18-5-3-2-4-6-18;/h2-10,13-14H,11-12,15H2,1H3,(H3,26,27)(H,32,33);1H
InChIKeyQQIBPXXDWDSQLR-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.09
Rot. Bonds9

About 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride

3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride (PubChem CID 18412475) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride
PubChem CID18412475
Molecular FormulaC25H25ClN6O3S
Molecular Weight525.03 g/mol
Exact Mass524.14
IUPAC Name3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(SCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)cnc3n2C)cc1
InChIInChI=1S/C25H24N6O3S.ClH/c1-30-21(15-35-19-9-7-16(8-10-19)23(26)27)29-20-13-17(14-28-24(20)30)25(34)31(12-11-22(32)33)18-5-3-2-4-6-18;/h2-10,13-14H,11-12,15H2,1H3,(H3,26,27)(H,32,33);1H
InChIKeyQQIBPXXDWDSQLR-UHFFFAOYSA-N
XLogP4.09
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride
CID 18412694
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 15433216
ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate
CID 18412729
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 142643821
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 18412461
methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride
CID 18412357

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride?
The IUPAC name of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride (CID 18412475) is 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride?
The canonical SMILES for 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(SCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)cnc3n2C)cc1.
What is the InChIKey of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride?
The InChIKey is QQIBPXXDWDSQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S.ClH/c1-30-21(15-35-19-9-7-16(8-10-19)23(26)27)29-20-13-17(14-28-24(20)30)25(34)31(12-11-22(32)33)18-5-3-2-4-6-18;/h2-10,13-14H,11-12,15H2,1H3,(H3,26,27)(H,32,33);1H.
What are the key properties of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride?
3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride has a molecular weight of 525.03 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride is sourced from PubChem (CID 18412475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).