ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

C29H29N7O4S — CID 70077183

IUPACethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3[nH]2)cc1
InChIInChI=1S/C29H29N7O4S/c1-3-40-26(37)17-36(41(38,39)24-8-4-6-19-7-5-15-32-28(19)24)23-14-13-22-27(18(23)2)35-25(34-22)16-33-21-11-9-20(10-12-21)29(30)31/h4-15,33H,3,16-17H2,1-2H3,(H3,30,31)(H,34,35)
InChIKeyILUWNASSOWGCKM-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.07
Rot. Bonds10

About ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 70077183) has the molecular formula C29H29N7O4S and a molecular weight of 571.66 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID70077183
Molecular FormulaC29H29N7O4S
Molecular Weight571.66 g/mol
Exact Mass571.20
IUPAC Nameethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3[nH]2)cc1
InChIInChI=1S/C29H29N7O4S/c1-3-40-26(37)17-36(41(38,39)24-8-4-6-19-7-5-15-32-28(19)24)23-14-13-22-27(18(23)2)35-25(34-22)16-33-21-11-9-20(10-12-21)29(30)31/h4-15,33H,3,16-17H2,1-2H3,(H3,30,31)(H,34,35)
InChIKeyILUWNASSOWGCKM-UHFFFAOYSA-N
XLogP4.07
TPSA167.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (CID 70077183) is ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\N)c1ccc(NCc2nc3c(C)c(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is ILUWNASSOWGCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4S/c1-3-40-26(37)17-36(41(38,39)24-8-4-6-19-7-5-15-32-28(19)24)23-14-13-22-27(18(23)2)35-25(34-22)16-33-21-11-9-20(10-12-21)29(30)31/h4-15,33H,3,16-17H2,1-2H3,(H3,30,31)(H,34,35).
What are the key properties of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 571.66 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 70077183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).