methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate

C21H19ClN4O4 — CID 55985393

IUPACmethyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)ccc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-30-21(29)17-12-16(5-6-18(17)22)25-20(28)14-3-2-4-15(11-14)24-19(27)7-9-26-10-8-23-13-26/h2-6,8,10-13H,7,9H2,1H3,(H,24,27)(H,25,28)
InChIKeyUPRSENMMVHXJSF-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.60
Rot. Bonds7

About methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate

methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate (PubChem CID 55985393) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
PubChem CID55985393
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Namemethyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)ccc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-30-21(29)17-12-16(5-6-18(17)22)25-20(28)14-3-2-4-15(11-14)24-19(27)7-9-26-10-8-23-13-26/h2-6,8,10-13H,7,9H2,1H3,(H,24,27)(H,25,28)
InChIKeyUPRSENMMVHXJSF-UHFFFAOYSA-N
XLogP3.60
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate 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

N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate
CID 166189139
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
3-(3-imidazol-1-ylpropanoylamino)-N-[4-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 155945950
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate (CID 55985393) is methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate is COC(=O)c1cc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate?
The InChIKey is UPRSENMMVHXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-30-21(29)17-12-16(5-6-18(17)22)25-20(28)14-3-2-4-15(11-14)24-19(27)7-9-26-10-8-23-13-26/h2-6,8,10-13H,7,9H2,1H3,(H,24,27)(H,25,28).
What are the key properties of methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate?
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate has a molecular weight of 426.86 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 55985393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).