N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide

C24H26N4O5 — CID 108539258

IUPACN-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)CNC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C24H26N4O5/c1-24(2,3)28-22(32)17-10-9-16(13-18(17)23(28)33)21(31)26-12-11-25-19(29)14-27-20(30)15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyYPHSUJQSKDGXDI-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.36
Rot. Bonds7

About N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide

N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108539258) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID108539258
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)CNC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C24H26N4O5/c1-24(2,3)28-22(32)17-10-9-16(13-18(17)23(28)33)21(31)26-12-11-25-19(29)14-27-20(30)15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyYPHSUJQSKDGXDI-UHFFFAOYSA-N
XLogP1.36
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
CID 108540451
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
2-tert-butyl-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538828
2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
CID 108540445
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766213
N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108539253
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
N-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]benzamide
CID 62658623

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide (CID 108539258) is N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)CNC(=O)c3ccccc3)cc2C1=O.
What is the InChIKey of N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is YPHSUJQSKDGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-24(2,3)28-22(32)17-10-9-16(13-18(17)23(28)33)21(31)26-12-11-25-19(29)14-27-20(30)15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,25,29)(H,26,31)(H,27,30).
What are the key properties of N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108539258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).