N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide

C18H29N3O4 — CID 119599234

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESCC(C)CC(C)(CN)NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C18H29N3O4/c1-10(2)8-18(3,9-19)20-13(22)6-7-21-16(23)14-11-4-5-12(25-11)15(14)17(21)24/h10-12,14-15H,4-9,19H2,1-3H3,(H,20,22)
InChIKeyAIYHXTPTBKSRIU-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.42
Rot. Bonds7

About N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide

N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (PubChem CID 119599234) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
PubChem CID119599234
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESCC(C)CC(C)(CN)NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C18H29N3O4/c1-10(2)8-18(3,9-19)20-13(22)6-7-21-16(23)14-11-4-5-12(25-11)15(14)17(21)24/h10-12,14-15H,4-9,19H2,1-3H3,(H,20,22)
InChIKeyAIYHXTPTBKSRIU-UHFFFAOYSA-N
XLogP0.42
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (CID 119599234) is N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is CC(C)CC(C)(CN)NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The InChIKey is AIYHXTPTBKSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-10(2)8-18(3,9-19)20-13(22)6-7-21-16(23)14-11-4-5-12(25-11)15(14)17(21)24/h10-12,14-15H,4-9,19H2,1-3H3,(H,20,22).
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide has a molecular weight of 351.45 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is sourced from PubChem (CID 119599234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).