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

C28H25N3O7 — CID 108931190

IUPAC[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C28H25N3O7/c1-3-37-28(36)38-21-14-10-19(11-15-21)25(33)30-20-12-8-18(9-13-20)16-29-24(32)17(2)31-26(34)22-6-4-5-7-23(22)27(31)35/h4-15,17H,3,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyQMKXOFNZKNSDLK-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.78
Rot. Bonds8

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

[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931190) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931190
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C28H25N3O7/c1-3-37-28(36)38-21-14-10-19(11-15-21)25(33)30-20-12-8-18(9-13-20)16-29-24(32)17(2)31-26(34)22-6-4-5-7-23(22)27(31)35/h4-15,17H,3,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyQMKXOFNZKNSDLK-UHFFFAOYSA-N
XLogP3.78
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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

[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
[4-[[4-[(2,2-diphenylacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931139
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930771
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931153
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928240
2-(1,3-dioxoisoindol-2-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 2926881
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931190) is [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is QMKXOFNZKNSDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-3-37-28(36)38-21-14-10-19(11-15-21)25(33)30-20-12-8-18(9-13-20)16-29-24(32)17(2)31-26(34)22-6-4-5-7-23(22)27(31)35/h4-15,17H,3,16H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 515.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).