[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C24H35N3O6 — CID 42970634

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H35N3O6/c1-14(2)13-19(27-21(29)17-11-7-8-12-18(17)22(27)30)23(31)33-15(3)20(28)26-24(32)25-16-9-5-4-6-10-16/h7-8,14-19H,4-6,9-13H2,1-3H3,(H2,25,26,28,32)
InChIKeyZONINRYSABZCQD-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.44
Rot. Bonds7

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 42970634) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID42970634
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H35N3O6/c1-14(2)13-19(27-21(29)17-11-7-8-12-18(17)22(27)30)23(31)33-15(3)20(28)26-24(32)25-16-9-5-4-6-10-16/h7-8,14-19H,4-6,9-13H2,1-3H3,(H2,25,26,28,32)
InChIKeyZONINRYSABZCQD-UHFFFAOYSA-N
XLogP2.44
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.44
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

[(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
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928545
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572311
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 97311262
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 124821924
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98538616
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 51531772
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 42970634) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is ZONINRYSABZCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-14(2)13-19(27-21(29)17-11-7-8-12-18(17)22(27)30)23(31)33-15(3)20(28)26-24(32)25-16-9-5-4-6-10-16/h7-8,14-19H,4-6,9-13H2,1-3H3,(H2,25,26,28,32).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 461.56 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 42970634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).