2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid

C29H26N6O4S — CID 23296464

IUPAC2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C)c3ccc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1
InChIInChI=1S/C29H26N6O4S/c1-18-14-22(16-33-21-9-7-20(8-10-21)29(30)31)34-25-15-23(11-12-24(18)25)35(17-27(36)37)40(38,39)26-6-2-4-19-5-3-13-32-28(19)26/h2-15,33H,16-17H2,1H3,(H3,30,31)(H,36,37)
InChIKeyFERPNCIVWFVRTL-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.27
Rot. Bonds9

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

2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid (PubChem CID 23296464) has the molecular formula C29H26N6O4S and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid
PubChem CID23296464
Molecular FormulaC29H26N6O4S
Molecular Weight554.63 g/mol
Exact Mass554.17
IUPAC Name2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C)c3ccc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1
InChIInChI=1S/C29H26N6O4S/c1-18-14-22(16-33-21-9-7-20(8-10-21)29(30)31)34-25-15-23(11-12-24(18)25)35(17-27(36)37)40(38,39)26-6-2-4-19-5-3-13-32-28(19)26/h2-15,33H,16-17H2,1H3,(H3,30,31)(H,36,37)
InChIKeyFERPNCIVWFVRTL-UHFFFAOYSA-N
XLogP4.27
TPSA162.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.27
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid (CID 23296464) is 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid is [H]/N=C(\N)c1ccc(NCc2cc(C)c3ccc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1.
What is the InChIKey of 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The InChIKey is FERPNCIVWFVRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4S/c1-18-14-22(16-33-21-9-7-20(8-10-21)29(30)31)34-25-15-23(11-12-24(18)25)35(17-27(36)37)40(38,39)26-6-2-4-19-5-3-13-32-28(19)26/h2-15,33H,16-17H2,1H3,(H3,30,31)(H,36,37).
What are the key properties of 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid?
2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid has a molecular weight of 554.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid is sourced from PubChem (CID 23296464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).