(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile

C18H25N3O2 — CID 119057257

About (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile (PubChem CID 119057257) has the molecular formula C18H25N3O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile.

Molecular Properties

• Compound Name: (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
• PubChem CID: 119057257
• Molecular Formula: C18H25N3O2
• Molecular Weight: 318.42 g/mol
• Exact Mass: 318.20
• IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
• SMILES: [2H]C1([2H])[C@H]2C[C@@H](C#[15N])N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@H]21
• InChI: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1/i3D2,19+1
• InChIKey: QGJUIPDUBHWZPV-YAGOPWQBSA-N
• XLogP: 1.16
• TPSA: 90.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.42
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile?

The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile (CID 119057257) is (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile.

What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile?

The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile is [2H]C1([2H])[C@H]2C[C@@H](C#[15N])N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@H]21.

What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile?

The InChIKey is QGJUIPDUBHWZPV-YAGOPWQBSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1/i3D2,19+1.

What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile?

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile is sourced from PubChem (CID 119057257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).