(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid

C22H30BrN5O4 — CID 175854413

About (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid (PubChem CID 175854413) has the molecular formula C22H30BrN5O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid
• PubChem CID: 175854413
• Molecular Formula: C22H30BrN5O4
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.15
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid
• SMILES: CC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(Br)c1)C2(C)C.O=CO
• InChI: InChI=1S/C21H28BrN5O2.CH2O2/c1-20(2,3)17(24)19(29)27-10-13-15(21(13,4)5)16(27)18(28)26-14(7-23)11-6-12(22)9-25-8-11;2-1-3/h6,8-9,13-17H,10,24H2,1-5H3,(H,26,28);1H,(H,2,3)/t13-,14?,15-,16-,17+;/m0./s1
• InChIKey: ARHWPQBCSXDHOE-YRCXENLDSA-N
• XLogP: 2.08
• TPSA: 149.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid (CID 175854413) is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid is CC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(Br)c1)C2(C)C.O=CO.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid?

The InChIKey is ARHWPQBCSXDHOE-YRCXENLDSA-N. The full InChI is InChI=1S/C21H28BrN5O2.CH2O2/c1-20(2,3)17(24)19(29)27-10-13-15(21(13,4)5)16(27)18(28)26-14(7-23)11-6-12(22)9-25-8-11;2-1-3/h6,8-9,13-17H,10,24H2,1-5H3,(H,26,28);1H,(H,2,3)/t13-,14?,15-,16-,17+;/m0./s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid?

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid has a molecular weight of 508.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid is sourced from PubChem (CID 175854413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).