2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid

C26H23N7O4S — CID 23302333

IUPAC2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(Nc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C26H23N7O4S/c1-32-21-12-11-19(14-20(21)31-26(32)30-18-9-7-17(8-10-18)25(27)28)33(15-23(34)35)38(36,37)22-6-2-4-16-5-3-13-29-24(16)22/h2-14H,15H2,1H3,(H3,27,28)(H,30,31)(H,34,35)
InChIKeyAXQKSVNEOORWPR-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.43
Rot. Bonds8

About 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid

2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid (PubChem CID 23302333) has the molecular formula C26H23N7O4S and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
PubChem CID23302333
Molecular FormulaC26H23N7O4S
Molecular Weight529.58 g/mol
Exact Mass529.15
IUPAC Name2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(Nc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C26H23N7O4S/c1-32-21-12-11-19(14-20(21)31-26(32)30-18-9-7-17(8-10-18)25(27)28)33(15-23(34)35)38(36,37)22-6-2-4-16-5-3-13-29-24(16)22/h2-14H,15H2,1H3,(H3,27,28)(H,30,31)(H,34,35)
InChIKeyAXQKSVNEOORWPR-UHFFFAOYSA-N
XLogP3.43
TPSA167.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.43
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

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 21250149
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
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
methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 54310497
methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912389
2-(N-quinolin-8-ylsulfonylanilino)acetic acid
CID 146018152
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912409

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid (CID 23302333) is 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid is [H]/N=C(\N)c1ccc(Nc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1.
What is the InChIKey of 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The InChIKey is AXQKSVNEOORWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4S/c1-32-21-12-11-19(14-20(21)31-26(32)30-18-9-7-17(8-10-18)25(27)28)33(15-23(34)35)38(36,37)22-6-2-4-16-5-3-13-29-24(16)22/h2-14H,15H2,1H3,(H3,27,28)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid?
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid has a molecular weight of 529.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid is sourced from PubChem (CID 23302333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).