[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C20H27N3O6 — CID 7572311

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)NC(=O)NC1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H27N3O6/c1-12(23-17(25)14-9-5-6-10-15(14)18(23)26)19(27)29-11-16(24)22-20(28)21-13-7-3-2-4-8-13/h5-6,12-15H,2-4,7-11H2,1H3,(H2,21,22,24,28)/t12-,14-,15+/m0/s1
InChIKeyNNKDRZCLLPMICN-AEGPPILISA-N
MW405.45 g/mol
LogP1.03
Rot. Bonds5

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7572311) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7572311
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)NC(=O)NC1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H27N3O6/c1-12(23-17(25)14-9-5-6-10-15(14)18(23)26)19(27)29-11-16(24)22-20(28)21-13-7-3-2-4-8-13/h5-6,12-15H,2-4,7-11H2,1H3,(H2,21,22,24,28)/t12-,14-,15+/m0/s1
InChIKeyNNKDRZCLLPMICN-AEGPPILISA-N
XLogP1.03
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846140
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572349
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572421
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8556444
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8000554
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846230
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42970634
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847145
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2447260

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7572311) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)NC(=O)NC1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is NNKDRZCLLPMICN-AEGPPILISA-N. The full InChI is InChI=1S/C20H27N3O6/c1-12(23-17(25)14-9-5-6-10-15(14)18(23)26)19(27)29-11-16(24)22-20(28)21-13-7-3-2-4-8-13/h5-6,12-15H,2-4,7-11H2,1H3,(H2,21,22,24,28)/t12-,14-,15+/m0/s1.
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 405.45 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).