N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide

C24H35N3O3 — CID 123569355

About N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide

N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 123569355) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
• PubChem CID: 123569355
• Molecular Formula: C24H35N3O3
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.27
• IUPAC Name: N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
• SMILES: [C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC(=O)CC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C24H35N3O3/c1-22(2,3)12-19(28)26-20(21(29)27-17-6-16(17)7-18(27)25-4)23-8-14-5-15(9-23)11-24(30,10-14)13-23/h14-18,20,30H,5-13H2,1-3H3,(H,26,28)/t14?,15?,16-,17-,18-,20+,23?,24?/m0/s1
• InChIKey: GKGGNOGOMZECBO-IJJFHYRISA-N
• XLogP: 3.10
• TPSA: 74.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide (CID 123569355) is N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide is [C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC(=O)CC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide?

The InChIKey is GKGGNOGOMZECBO-IJJFHYRISA-N. The full InChI is InChI=1S/C24H35N3O3/c1-22(2,3)12-19(28)26-20(21(29)27-17-6-16(17)7-18(27)25-4)23-8-14-5-15(9-23)11-24(30,10-14)13-23/h14-18,20,30H,5-13H2,1-3H3,(H,26,28)/t14?,15?,16-,17-,18-,20+,23?,24?/m0/s1.

What are the key properties of N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide?

N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 413.56 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 123569355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).