methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate

C19H18IN3O5 — CID 55848356

IUPACmethyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2I)c1
InChIInChI=1S/C19H18IN3O5/c1-28-17(25)11-22-18(26)12-5-4-6-13(9-12)23-16(24)10-21-19(27)14-7-2-3-8-15(14)20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24)
InChIKeyHRJIQBBXEKYLLW-UHFFFAOYSA-N
MW495.27 g/mol
LogP1.56
Rot. Bonds7

About methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate (PubChem CID 55848356) has the molecular formula C19H18IN3O5 and a molecular weight of 495.27 g/mol. Its IUPAC name is methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate
PubChem CID55848356
Molecular FormulaC19H18IN3O5
Molecular Weight495.27 g/mol
Exact Mass495.03
IUPAC Namemethyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2I)c1
InChIInChI=1S/C19H18IN3O5/c1-28-17(25)11-22-18(26)12-5-4-6-13(9-12)23-16(24)10-21-19(27)14-7-2-3-8-15(14)20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24)
InChIKeyHRJIQBBXEKYLLW-UHFFFAOYSA-N
XLogP1.56
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.27
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307635
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
N-[2-(4-anilinoanilino)-2-oxoethyl]-2-iodobenzamide
CID 29265811
N-[3-(benzylcarbamoyl)phenyl]-2-iodobenzamide
CID 28638781
2-ethoxy-N-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzamide
CID 46510511
2-iodo-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108539173
methyl 2-[[3-[[2-(4-propoxyphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 55750199
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
2-iodo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713928
N-[2-(3-methoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 4679398
N-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylbenzamide
CID 2234244
methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate
CID 55962015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate (CID 55848356) is methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2I)c1.
What is the InChIKey of methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate?
The InChIKey is HRJIQBBXEKYLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O5/c1-28-17(25)11-22-18(26)12-5-4-6-13(9-12)23-16(24)10-21-19(27)14-7-2-3-8-15(14)20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24).
What are the key properties of methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate has a molecular weight of 495.27 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55848356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).