2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid

C30H27N5O4S — CID 23296562

IUPAC2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCc2cc(C)c3ccc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1
InChIInChI=1S/C30H27N5O4S/c1-19-16-23(12-9-20-7-10-22(11-8-20)30(31)32)34-26-17-24(13-14-25(19)26)35(18-28(36)37)40(38,39)27-6-2-4-21-5-3-15-33-29(21)27/h2-8,10-11,13-17H,9,12,18H2,1H3,(H3,31,32)(H,36,37)
InChIKeyZCCYDIJHBMIFLL-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.44
Rot. Bonds9

About 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid

2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid (PubChem CID 23296562) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid
PubChem CID23296562
Molecular FormulaC30H27N5O4S
Molecular Weight553.64 g/mol
Exact Mass553.18
IUPAC Name2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCc2cc(C)c3ccc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1
InChIInChI=1S/C30H27N5O4S/c1-19-16-23(12-9-20-7-10-22(11-8-20)30(31)32)34-26-17-24(13-14-25(19)26)35(18-28(36)37)40(38,39)27-6-2-4-21-5-3-15-33-29(21)27/h2-8,10-11,13-17H,9,12,18H2,1H3,(H3,31,32)(H,36,37)
InChIKeyZCCYDIJHBMIFLL-UHFFFAOYSA-N
XLogP4.44
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

CID 44530124
CID 44530124
CID 44530126
CID 44530126
CID 44530130
CID 44530130
CID 44530132
CID 44530132
CID 44530134
CID 44530134
CID 44530136
CID 44530136
CID 44530292
CID 44530292
CID 44530128
CID 44530128
CID 21250504
CID 21250504
CID 21250505
CID 21250505
CID 44530125
CID 44530125
CID 44530133
CID 44530133

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid (CID 23296562) is 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid is [H]/N=C(\N)c1ccc(CCc2cc(C)c3ccc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1.
What is the InChIKey of 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The InChIKey is ZCCYDIJHBMIFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-19-16-23(12-9-20-7-10-22(11-8-20)30(31)32)34-26-17-24(13-14-25(19)26)35(18-28(36)37)40(38,39)27-6-2-4-21-5-3-15-33-29(21)27/h2-8,10-11,13-17H,9,12,18H2,1H3,(H3,31,32)(H,36,37).
What are the key properties of 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid has a molecular weight of 553.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid is sourced from PubChem (CID 23296562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).