[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate

C23H22BrN3O7 — CID 108932343

IUPAC[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C23H22BrN3O7/c1-2-33-23(32)34-16-7-4-14(5-8-16)20(29)26-11-3-10-25-19(28)13-27-21(30)17-9-6-15(24)12-18(17)22(27)31/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyZDIHRQSTYCMDAX-UHFFFAOYSA-N
MW532.35 g/mol
LogP2.52
Rot. Bonds9

About [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate

[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108932343) has the molecular formula C23H22BrN3O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108932343
Molecular FormulaC23H22BrN3O7
Molecular Weight532.35 g/mol
Exact Mass531.06
IUPAC Name[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C23H22BrN3O7/c1-2-33-23(32)34-16-7-4-14(5-8-16)20(29)26-11-3-10-25-19(28)13-27-21(30)17-9-6-15(24)12-18(17)22(27)31/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyZDIHRQSTYCMDAX-UHFFFAOYSA-N
XLogP2.52
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929824
[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932313
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide
CID 108926643
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931020
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate (CID 108932343) is [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is ZDIHRQSTYCMDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O7/c1-2-33-23(32)34-16-7-4-14(5-8-16)20(29)26-11-3-10-25-19(28)13-27-21(30)17-9-6-15(24)12-18(17)22(27)31/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 532.35 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108932343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).