[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C26H28N2O5 — CID 55925995

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)NC1CCCCCC1
InChIInChI=1S/C26H28N2O5/c29-23(27-19-12-6-1-2-7-13-19)17-33-26(32)22(16-18-10-4-3-5-11-18)28-24(30)20-14-8-9-15-21(20)25(28)31/h3-5,8-11,14-15,19,22H,1-2,6-7,12-13,16-17H2,(H,27,29)/t22-/m0/s1
InChIKeyVDSYHKQTUCMZIY-QFIPXVFZSA-N
MW448.52 g/mol
LogP3.28
Rot. Bonds7

About [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 55925995) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID55925995
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)NC1CCCCCC1
InChIInChI=1S/C26H28N2O5/c29-23(27-19-12-6-1-2-7-13-19)17-33-26(32)22(16-18-10-4-3-5-11-18)28-24(30)20-14-8-9-15-21(20)25(28)31/h3-5,8-11,14-15,19,22H,1-2,6-7,12-13,16-17H2,(H,27,29)/t22-/m0/s1
InChIKeyVDSYHKQTUCMZIY-QFIPXVFZSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863
(2S)-N-(cyclohexylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2666747
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 3890991
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318355
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 55925995) is [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is VDSYHKQTUCMZIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-23(27-19-12-6-1-2-7-13-19)17-33-26(32)22(16-18-10-4-3-5-11-18)28-24(30)20-14-8-9-15-21(20)25(28)31/h3-5,8-11,14-15,19,22H,1-2,6-7,12-13,16-17H2,(H,27,29)/t22-/m0/s1.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 448.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 55925995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).