[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

C26H28N2O5 — CID 98329510

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C26H28N2O5/c1-16(2)14-22(28-24(30)19-11-5-6-12-20(19)25(28)31)26(32)33-15-23(29)27-21-13-7-9-17-8-3-4-10-18(17)21/h3-10,13,16,19-20,22H,11-12,14-15H2,1-2H3,(H,27,29)/t19-,20+,22-/m1/s1
InChIKeyCYXIWMMECLFHTN-RZUBCFFCSA-N
MW448.52 g/mol
LogP3.69
Rot. Bonds7

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (PubChem CID 98329510) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
PubChem CID98329510
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C26H28N2O5/c1-16(2)14-22(28-24(30)19-11-5-6-12-20(19)25(28)31)26(32)33-15-23(29)27-21-13-7-9-17-8-3-4-10-18(17)21/h3-10,13,16,19-20,22H,11-12,14-15H2,1-2H3,(H,27,29)/t19-,20+,22-/m1/s1
InChIKeyCYXIWMMECLFHTN-RZUBCFFCSA-N
XLogP3.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 2338971
[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
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3976161
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965721
[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
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
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-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965737
(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645761

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (CID 98329510) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The InChIKey is CYXIWMMECLFHTN-RZUBCFFCSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16(2)14-22(28-24(30)19-11-5-6-12-20(19)25(28)31)26(32)33-15-23(29)27-21-13-7-9-17-8-3-4-10-18(17)21/h3-10,13,16,19-20,22H,11-12,14-15H2,1-2H3,(H,27,29)/t19-,20+,22-/m1/s1.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate has a molecular weight of 448.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 98329510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).