2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide

C22H32N4O3 — CID 159718701

About 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide

2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide (PubChem CID 159718701) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide
• PubChem CID: 159718701
• Molecular Formula: C22H32N4O3
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.25
• IUPAC Name: 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide
• SMILES: [C-]#[N+]C1CC2(C)CC2N1C(=O)C(NC(=O)C(C)N)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C22H32N4O3/c1-12(23)18(27)25-17(19(28)26-15-9-20(15,2)10-16(26)24-3)21-5-13-4-14(6-21)8-22(29,7-13)11-21/h12-17,29H,4-11,23H2,1-2H3,(H,25,27)
• InChIKey: ZVDMXZUAJBITRI-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?

The IUPAC name of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide (CID 159718701) is 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide.

What is the SMILES notation for 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?

The canonical SMILES for 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide is [C-]#[N+]C1CC2(C)CC2N1C(=O)C(NC(=O)C(C)N)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?

The InChIKey is ZVDMXZUAJBITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-12(23)18(27)25-17(19(28)26-15-9-20(15,2)10-16(26)24-3)21-5-13-4-14(6-21)8-22(29,7-13)11-21/h12-17,29H,4-11,23H2,1-2H3,(H,25,27).

What are the key properties of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?

2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide has a molecular weight of 400.52 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 159718701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).