ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate

C31H35N5O6S — CID 18366867

IUPACethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)ccc32)c(NC(=O)CCC(=O)OCC)c1
InChIInChI=1S/C31H35N5O6S/c1-2-42-30(39)17-15-28(37)34-26-20-23(31(32)33)11-10-21(26)12-16-29(38)36-18-6-7-22-19-24(13-14-27(22)36)35-43(40,41)25-8-4-3-5-9-25/h3-5,8-11,13-14,19-20,35H,2,6-7,12,15-18H2,1H3,(H3,32,33)(H,34,37)
InChIKeyWFCOJOXRPMXNPI-UHFFFAOYSA-N
MW605.72 g/mol
LogP3.97
Rot. Bonds12

About ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate

ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate (PubChem CID 18366867) has the molecular formula C31H35N5O6S and a molecular weight of 605.72 g/mol. Its IUPAC name is ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate
PubChem CID18366867
Molecular FormulaC31H35N5O6S
Molecular Weight605.72 g/mol
Exact Mass605.23
IUPAC Nameethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)ccc32)c(NC(=O)CCC(=O)OCC)c1
InChIInChI=1S/C31H35N5O6S/c1-2-42-30(39)17-15-28(37)34-26-20-23(31(32)33)11-10-21(26)12-16-29(38)36-18-6-7-22-19-24(13-14-27(22)36)35-43(40,41)25-8-4-3-5-9-25/h3-5,8-11,13-14,19-20,35H,2,6-7,12,15-18H2,1H3,(H3,32,33)(H,34,37)
InChIKeyWFCOJOXRPMXNPI-UHFFFAOYSA-N
XLogP3.97
TPSA171.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.72
LogP ≤ 53.97
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'}

Analyze ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
CID 54523027
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
CID 18366877
benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate
CID 18367028
4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18367125
4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
CID 18367148
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
CID 70239232
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18366987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate (CID 18366867) is ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)ccc32)c(NC(=O)CCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate?
The InChIKey is WFCOJOXRPMXNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O6S/c1-2-42-30(39)17-15-28(37)34-26-20-23(31(32)33)11-10-21(26)12-16-29(38)36-18-6-7-22-19-24(13-14-27(22)36)35-43(40,41)25-8-4-3-5-9-25/h3-5,8-11,13-14,19-20,35H,2,6-7,12,15-18H2,1H3,(H3,32,33)(H,34,37).
What are the key properties of ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate?
ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate has a molecular weight of 605.72 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate is sourced from PubChem (CID 18366867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).