[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C23H30N2O5 — CID 8942495

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H30N2O5/c1-4-14(2)20(25-21(27)16-10-6-7-11-17(16)22(25)28)23(29)30-13-19(26)24-18-12-8-5-9-15(18)3/h6-7,10-11,14-15,18,20H,4-5,8-9,12-13H2,1-3H3,(H,24,26)/t14-,15+,18+,20-/m0/s1
InChIKeyIGIIZWLWOYRBKX-JBZZYGANSA-N
MW414.50 g/mol
LogP2.94
Rot. Bonds7

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 8942495) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID8942495
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H30N2O5/c1-4-14(2)20(25-21(27)16-10-6-7-11-17(16)22(25)28)23(29)30-13-19(26)24-18-12-8-5-9-15(18)3/h6-7,10-11,14-15,18,20H,4-5,8-9,12-13H2,1-3H3,(H,24,26)/t14-,15+,18+,20-/m0/s1
InChIKeyIGIIZWLWOYRBKX-JBZZYGANSA-N
XLogP2.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3889339
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 11916917
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363122
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942574
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926656
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926653
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 8942495) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is IGIIZWLWOYRBKX-JBZZYGANSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-4-14(2)20(25-21(27)16-10-6-7-11-17(16)22(25)28)23(29)30-13-19(26)24-18-12-8-5-9-15(18)3/h6-7,10-11,14-15,18,20H,4-5,8-9,12-13H2,1-3H3,(H,24,26)/t14-,15+,18+,20-/m0/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 414.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 8942495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).