[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C27H36N2O5 — CID 42965737

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C27H36N2O5/c1-18(2)15-22(29-24(31)20-13-9-10-14-21(20)25(29)32)26(33)34-17-23(30)28(27(3,4)5)16-19-11-7-6-8-12-19/h6-12,18,20-22H,13-17H2,1-5H3
InChIKeyFGWOVXKJLHDUOQ-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.72
Rot. Bonds8

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 42965737) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID42965737
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C27H36N2O5/c1-18(2)15-22(29-24(31)20-13-9-10-14-21(20)25(29)32)26(33)34-17-23(30)28(27(3,4)5)16-19-11-7-6-8-12-19/h6-12,18,20-22H,13-17H2,1-5H3
InChIKeyFGWOVXKJLHDUOQ-UHFFFAOYSA-N
XLogP3.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 2338971
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98329510
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24565260
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98576086
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98273955
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3976161
methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42969892
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 42965737) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is FGWOVXKJLHDUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-18(2)15-22(29-24(31)20-13-9-10-14-21(20)25(29)32)26(33)34-17-23(30)28(27(3,4)5)16-19-11-7-6-8-12-19/h6-12,18,20-22H,13-17H2,1-5H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 468.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 42965737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).