(1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

C20H26F3N3O5 — CID 11751171

About (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

(1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11751171) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 11751171
• Molecular Formula: C20H26F3N3O5
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.18
• IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O3.C2HF3O2/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16;3-2(4,5)1(6)7/h10-14,23-24H,1-5,7-9,20H2;(H,6,7)/t10?,11-,12+,13+,14-,16?,17-,18+;/m1./s1
• InChIKey: QTNILWSCWDCLTO-QVKLVFAFSA-N
• XLogP: 0.91
• TPSA: 147.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 11751171) is (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.O=C(O)C(F)(F)F.

What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is QTNILWSCWDCLTO-QVKLVFAFSA-N. The full InChI is InChI=1S/C18H25N3O3.C2HF3O2/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16;3-2(4,5)1(6)7/h10-14,23-24H,1-5,7-9,20H2;(H,6,7)/t10?,11-,12+,13+,14-,16?,17-,18+;/m1./s1.

What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?

(1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11751171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).