methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate

C23H23N5O5 — CID 55983857

IUPACmethyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1
InChIInChI=1S/C23H23N5O5/c1-33-21(30)14-25-22(31)16-5-7-18(8-6-16)27-23(32)17-3-2-4-19(13-17)26-20(29)9-11-28-12-10-24-15-28/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,31)(H,26,29)(H,27,32)
InChIKeyXIZIIGNKFPEUFI-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.07
Rot. Bonds9

About methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate (PubChem CID 55983857) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
PubChem CID55983857
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Namemethyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1
InChIInChI=1S/C23H23N5O5/c1-33-21(30)14-25-22(31)16-5-7-18(8-6-16)27-23(32)17-3-2-4-19(13-17)26-20(29)9-11-28-12-10-24-15-28/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,31)(H,26,29)(H,27,32)
InChIKeyXIZIIGNKFPEUFI-UHFFFAOYSA-N
XLogP2.07
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
3-(3-imidazol-1-ylpropanoylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 47557809
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
3-(3-imidazol-1-ylpropanoylamino)-N-[4-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 155945950
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-(3-piperazin-1-ylpropyl)benzamide
CID 119391382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate (CID 55983857) is methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1.
What is the InChIKey of methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate?
The InChIKey is XIZIIGNKFPEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-33-21(30)14-25-22(31)16-5-7-18(8-6-16)27-23(32)17-3-2-4-19(13-17)26-20(29)9-11-28-12-10-24-15-28/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,31)(H,26,29)(H,27,32).
What are the key properties of methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate has a molecular weight of 449.47 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55983857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).