[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

C28H25N3O7 — CID 108931957

IUPAC[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C28H25N3O7/c1-2-37-28(36)38-21-12-10-19(11-13-21)25(33)29-17-18-6-5-7-20(16-18)30-24(32)14-15-31-26(34)22-8-3-4-9-23(22)27(31)35/h3-13,16H,2,14-15,17H2,1H3,(H,29,33)(H,30,32)
InChIKeyIJWWEMZWKRSOOS-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.78
Rot. Bonds9

About [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931957) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931957
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C28H25N3O7/c1-2-37-28(36)38-21-12-10-19(11-13-21)25(33)29-17-18-6-5-7-20(16-18)30-24(32)14-15-31-26(34)22-8-3-4-9-23(22)27(31)35/h3-13,16H,2,14-15,17H2,1H3,(H,29,33)(H,30,32)
InChIKeyIJWWEMZWKRSOOS-UHFFFAOYSA-N
XLogP3.78
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931994
[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931945

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931957) is [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is IJWWEMZWKRSOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-2-37-28(36)38-21-12-10-19(11-13-21)25(33)29-17-18-6-5-7-20(16-18)30-24(32)14-15-31-26(34)22-8-3-4-9-23(22)27(31)35/h3-13,16H,2,14-15,17H2,1H3,(H,29,33)(H,30,32).
What are the key properties of [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 515.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).