[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C19H27N3O6 — CID 7635206

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC(=O)NC1CCCC1
InChIInChI=1S/C19H27N3O6/c23-15(21-19(27)20-12-5-1-2-6-12)11-28-16(24)9-10-22-17(25)13-7-3-4-8-14(13)18(22)26/h12-14H,1-11H2,(H2,20,21,23,27)/t13-,14+
InChIKeyVFKNJGOZBWVXBO-OKILXGFUSA-N
MW393.44 g/mol
LogP0.86
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7635206) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7635206
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC(=O)NC1CCCC1
InChIInChI=1S/C19H27N3O6/c23-15(21-19(27)20-12-5-1-2-6-12)11-28-16(24)9-10-22-17(25)13-7-3-4-8-14(13)18(22)26/h12-14H,1-11H2,(H2,20,21,23,27)/t13-,14+
InChIKeyVFKNJGOZBWVXBO-OKILXGFUSA-N
XLogP0.86
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.86
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-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7902260
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906700
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2539303
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2539309
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 2708167
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909809
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7858778
[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7635206) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is VFKNJGOZBWVXBO-OKILXGFUSA-N. The full InChI is InChI=1S/C19H27N3O6/c23-15(21-19(27)20-12-5-1-2-6-12)11-28-16(24)9-10-22-17(25)13-7-3-4-8-14(13)18(22)26/h12-14H,1-11H2,(H2,20,21,23,27)/t13-,14+.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 393.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7635206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).