2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

C27H25ClN6O4S — CID 23302796

IUPAC2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C27H24N6O4S.ClH/c1-32-22-12-11-20(15-21(22)31-24(32)14-17-7-9-19(10-8-17)27(28)29)33(16-25(34)35)38(36,37)23-6-2-4-18-5-3-13-30-26(18)23;/h2-13,15H,14,16H2,1H3,(H3,28,29)(H,34,35);1H
InChIKeyNXOQQYRXNNLZTF-UHFFFAOYSA-N
MW565.06 g/mol
LogP3.70
Rot. Bonds8

About 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (PubChem CID 23302796) has the molecular formula C27H25ClN6O4S and a molecular weight of 565.06 g/mol. Its IUPAC name is 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
PubChem CID23302796
Molecular FormulaC27H25ClN6O4S
Molecular Weight565.06 g/mol
Exact Mass564.13
IUPAC Name2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C27H24N6O4S.ClH/c1-32-22-12-11-20(15-21(22)31-24(32)14-17-7-9-19(10-8-17)27(28)29)33(16-25(34)35)38(36,37)23-6-2-4-18-5-3-13-30-26(18)23;/h2-13,15H,14,16H2,1H3,(H3,28,29)(H,34,35);1H
InChIKeyNXOQQYRXNNLZTF-UHFFFAOYSA-N
XLogP3.70
TPSA155.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.06
LogP ≤ 53.70
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

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
4-[[1-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]-quinolin-8-ylsulfonylamino]benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
CID 23302289
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851
2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 21250149
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride
CID 23302347
methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912389
2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride
CID 23302903
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227
methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 54310497
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (CID 23302796) is 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1.
What is the InChIKey of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The InChIKey is NXOQQYRXNNLZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S.ClH/c1-32-22-12-11-20(15-21(22)31-24(32)14-17-7-9-19(10-8-17)27(28)29)33(16-25(34)35)38(36,37)23-6-2-4-18-5-3-13-30-26(18)23;/h2-13,15H,14,16H2,1H3,(H3,28,29)(H,34,35);1H.
What are the key properties of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride has a molecular weight of 565.06 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 23302796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).