[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C21H31N3O6 — CID 11909809

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O6/c1-13(18(26)23-21(29)22-14-7-3-2-4-8-14)30-17(25)11-12-24-19(27)15-9-5-6-10-16(15)20(24)28/h13-16H,2-12H2,1H3,(H2,22,23,26,29)/t13-,15-,16-/m0/s1
InChIKeyWZGDENJXKQQFIY-BPUTZDHNSA-N
MW421.49 g/mol
LogP1.64
Rot. Bonds6

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 11909809) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID11909809
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O6/c1-13(18(26)23-21(29)22-14-7-3-2-4-8-14)30-17(25)11-12-24-19(27)15-9-5-6-10-16(15)20(24)28/h13-16H,2-12H2,1H3,(H2,22,23,26,29)/t13-,15-,16-/m0/s1
InChIKeyWZGDENJXKQQFIY-BPUTZDHNSA-N
XLogP1.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928545
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909812
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635206
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383337
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061312
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635279
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018744
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909813
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673279
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863511
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709428

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [(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) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is WZGDENJXKQQFIY-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(18(26)23-21(29)22-14-7-3-2-4-8-14)30-17(25)11-12-24-19(27)15-9-5-6-10-16(15)20(24)28/h13-16H,2-12H2,1H3,(H2,22,23,26,29)/t13-,15-,16-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 421.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 11909809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).