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

C20H27N3O6 — CID 11928545

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESC[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H27N3O6/c1-12(17(25)22-20(28)21-13-7-3-2-4-8-13)29-16(24)11-23-18(26)14-9-5-6-10-15(14)19(23)27/h5-6,12-15H,2-4,7-11H2,1H3,(H2,21,22,25,28)/t12-,14+,15+/m1/s1
InChIKeyWYIRARVLRKRJKS-SNPRPXQTSA-N
MW405.45 g/mol
LogP1.03
Rot. Bonds5

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

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 11928545) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID11928545
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESC[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H27N3O6/c1-12(17(25)22-20(28)21-13-7-3-2-4-8-13)29-16(24)11-23-18(26)14-9-5-6-10-15(14)19(23)27/h5-6,12-15H,2-4,7-11H2,1H3,(H2,21,22,25,28)/t12-,14+,15+/m1/s1
InChIKeyWYIRARVLRKRJKS-SNPRPXQTSA-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

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928551
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46671758
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42970634
[(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-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924797
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8556444
[(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
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924280
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924821
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018744
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 11928545) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is C[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is WYIRARVLRKRJKS-SNPRPXQTSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-12(17(25)22-20(28)21-13-7-3-2-4-8-13)29-16(24)11-23-18(26)14-9-5-6-10-15(14)19(23)27/h5-6,12-15H,2-4,7-11H2,1H3,(H2,21,22,25,28)/t12-,14+,15+/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate 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 [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 11928545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).