[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate

C26H38N4O3 — CID 76684992

About [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate

[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate (PubChem CID 76684992) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate
• PubChem CID: 76684992
• Molecular Formula: C26H38N4O3
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.29
• IUPAC Name: [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate
• SMILES: CC(C)(C(=O)OC12CC3CC(C1)CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2)N1CCCC1
• InChI: InChI=1S/C26H38N4O3/c1-24(2,29-5-3-4-6-29)23(32)33-26-12-16-7-17(13-26)11-25(10-16,15-26)21(28)22(31)30-19(14-27)8-18-9-20(18)30/h16-21H,3-13,15,28H2,1-2H3/t16?,17?,18-,19+,20+,21-,25?,26?/m1/s1
• InChIKey: AQQRNHIKFYOXPX-XVMHYLRJSA-N
• XLogP: 2.58
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate?

The IUPAC name of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate (CID 76684992) is [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate.

What is the SMILES notation for [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate?

The canonical SMILES for [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate is CC(C)(C(=O)OC12CC3CC(C1)CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2)N1CCCC1.

What is the InChIKey of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate?

The InChIKey is AQQRNHIKFYOXPX-XVMHYLRJSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-24(2,29-5-3-4-6-29)23(32)33-26-12-16-7-17(13-26)11-25(10-16,15-26)21(28)22(31)30-19(14-27)8-18-9-20(18)30/h16-21H,3-13,15,28H2,1-2H3/t16?,17?,18-,19+,20+,21-,25?,26?/m1/s1.

What are the key properties of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate?

[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate has a molecular weight of 454.62 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 76684992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).