[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

C28H25N3O6 — CID 108928355

IUPAC[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C28H25N3O6/c1-18(32)37-22-7-4-6-20(16-22)26(34)30-21-13-11-19(12-14-21)17-29-25(33)10-5-15-31-27(35)23-8-2-3-9-24(23)28(31)36/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3,(H,29,33)(H,30,34)
InChIKeyNFVCPJBFSFUZSU-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.56
Rot. Bonds9

About [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928355) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928355
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C28H25N3O6/c1-18(32)37-22-7-4-6-20(16-22)26(34)30-21-13-11-19(12-14-21)17-29-25(33)10-5-15-31-27(35)23-8-2-3-9-24(23)28(31)36/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3,(H,29,33)(H,30,34)
InChIKeyNFVCPJBFSFUZSU-UHFFFAOYSA-N
XLogP3.56
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928247
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928240
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46477960
N-[3-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926385
[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928317
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928275
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928432
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-N-methylbenzamide
CID 46593452

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928355) is [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is NFVCPJBFSFUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-18(32)37-22-7-4-6-20(16-22)26(34)30-21-13-11-19(12-14-21)17-29-25(33)10-5-15-31-27(35)23-8-2-3-9-24(23)28(31)36/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 499.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).