propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

C37H35N7O5S — CID 173252660

IUPACpropyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3c(C)c(N(CC(=O)OCCC)S(=O)(=O)c4cccc5cccnc45)ccc3[nH]2)cc1
InChIInChI=1S/C37H35N7O5S/c1-3-21-49-33(45)23-44(50(47,48)31-13-7-11-25-12-8-20-39-35(25)31)30-19-18-29-34(24(30)2)42-32(41-29)22-40-28-16-14-26(15-17-28)36(38)43-37(46)27-9-5-4-6-10-27/h4-20,40H,3,21-23H2,1-2H3,(H,41,42)(H2,38,43,46)
InChIKeyYOKWAFMAYSWSDJ-UHFFFAOYSA-N
MW689.80 g/mol
LogP5.94
Rot. Bonds12

About propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 173252660) has the molecular formula C37H35N7O5S and a molecular weight of 689.80 g/mol. Its IUPAC name is propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Namepropyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID173252660
Molecular FormulaC37H35N7O5S
Molecular Weight689.80 g/mol
Exact Mass689.24
IUPAC Namepropyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3c(C)c(N(CC(=O)OCCC)S(=O)(=O)c4cccc5cccnc45)ccc3[nH]2)cc1
InChIInChI=1S/C37H35N7O5S/c1-3-21-49-33(45)23-44(50(47,48)31-13-7-11-25-12-8-20-39-35(25)31)30-19-18-29-34(24(30)2)42-32(41-29)22-40-28-16-14-26(15-17-28)36(38)43-37(46)27-9-5-4-6-10-27/h4-20,40H,3,21-23H2,1-2H3,(H,41,42)(H2,38,43,46)
InChIKeyYOKWAFMAYSWSDJ-UHFFFAOYSA-N
XLogP5.94
TPSA170.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (CID 173252660) is propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3c(C)c(N(CC(=O)OCCC)S(=O)(=O)c4cccc5cccnc45)ccc3[nH]2)cc1.
What is the InChIKey of propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is YOKWAFMAYSWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O5S/c1-3-21-49-33(45)23-44(50(47,48)31-13-7-11-25-12-8-20-39-35(25)31)30-19-18-29-34(24(30)2)42-32(41-29)22-40-28-16-14-26(15-17-28)36(38)43-37(46)27-9-5-4-6-10-27/h4-20,40H,3,21-23H2,1-2H3,(H,41,42)(H2,38,43,46).
What are the key properties of propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 689.80 g/mol, XLogP of 5.94, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 173252660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).