[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate

C22H32N4O3S — CID 174716330

About [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate (PubChem CID 174716330) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
• PubChem CID: 174716330
• Molecular Formula: C22H32N4O3S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.22
• IUPAC Name: [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
• SMILES: CNC(CS)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
• InChI: InChI=1S/C22H32N4O3S/c1-25-16(10-30)20(28)29-22-7-12-2-13(8-22)6-21(5-12,11-22)18(24)19(27)26-15(9-23)3-14-4-17(14)26/h12-18,25,30H,2-8,10-11,24H2,1H3/t12-,13?,14?,15-,16?,17?,18+,21?,22?/m0/s1
• InChIKey: BAIAOSKSWRJHLH-RLFRAXTESA-N
• XLogP: 1.23
• TPSA: 108.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate?

The IUPAC name of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate (CID 174716330) is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate.

What is the SMILES notation for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate?

The canonical SMILES for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate is CNC(CS)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2.

What is the InChIKey of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate?

The InChIKey is BAIAOSKSWRJHLH-RLFRAXTESA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-25-16(10-30)20(28)29-22-7-12-2-13(8-22)6-21(5-12,11-22)18(24)19(27)26-15(9-23)3-14-4-17(14)26/h12-18,25,30H,2-8,10-11,24H2,1H3/t12-,13?,14?,15-,16?,17?,18+,21?,22?/m0/s1.

What are the key properties of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate?

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate has a molecular weight of 432.59 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 174716330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).