[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C26H27N3O6 — CID 55944018

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27N3O6/c1-3-15(2)22(29-24(32)17-8-4-5-9-18(17)25(29)33)26(34)35-14-21(30)28-20-11-7-6-10-19(20)23(31)27-16-12-13-16/h4-11,15-16,22H,3,12-14H2,1-2H3,(H,27,31)(H,28,30)/t15-,22-/m0/s1
InChIKeyGQEZPAHEKHDSLA-NYHFZMIOSA-N
MW477.52 g/mol
LogP2.77
Rot. Bonds9

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 55944018) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID55944018
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27N3O6/c1-3-15(2)22(29-24(32)17-8-4-5-9-18(17)25(29)33)26(34)35-14-21(30)28-20-11-7-6-10-19(20)23(31)27-16-12-13-16/h4-11,15-16,22H,3,12-14H2,1-2H3,(H,27,31)(H,28,30)/t15-,22-/m0/s1
InChIKeyGQEZPAHEKHDSLA-NYHFZMIOSA-N
XLogP2.77
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806797
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55936614
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30393806
2-(butanoylamino)-N-cyclopropylbenzamide
CID 31824279
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 27926933
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913060

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 55944018) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is GQEZPAHEKHDSLA-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-3-15(2)22(29-24(32)17-8-4-5-9-18(17)25(29)33)26(34)35-14-21(30)28-20-11-7-6-10-19(20)23(31)27-16-12-13-16/h4-11,15-16,22H,3,12-14H2,1-2H3,(H,27,31)(H,28,30)/t15-,22-/m0/s1.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 477.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 55944018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).