[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

C29H27N3O6 — CID 108929018

IUPAC[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)c2)c1
InChIInChI=1S/C29H27N3O6/c1-17(33)38-22-10-6-8-19(14-22)25(34)30-16-18-7-5-9-21(13-18)31-26(35)20-11-12-23-24(15-20)28(37)32(27(23)36)29(2,3)4/h5-15H,16H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyXFAHELVARVQIDC-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.19
Rot. Bonds6

About [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108929018) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108929018
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)c2)c1
InChIInChI=1S/C29H27N3O6/c1-17(33)38-22-10-6-8-19(14-22)25(34)30-16-18-7-5-9-21(13-18)31-26(35)20-11-12-23-24(15-20)28(37)32(27(23)36)29(2,3)4/h5-15H,16H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyXFAHELVARVQIDC-UHFFFAOYSA-N
XLogP4.19
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.19
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

2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934447
[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928011
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928247
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108918282
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766213

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108929018) is [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)c2)c1.
What is the InChIKey of [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is XFAHELVARVQIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-17(33)38-22-10-6-8-19(14-22)25(34)30-16-18-7-5-9-21(13-18)31-26(35)20-11-12-23-24(15-20)28(37)32(27(23)36)29(2,3)4/h5-15H,16H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 513.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).