[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate

C23H33N5O4 — CID 174716342

About [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate (PubChem CID 174716342) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate.

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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate
• PubChem CID: 174716342
• Molecular Formula: C23H33N5O4
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.25
• IUPAC Name: [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate
• SMILES: CN[C@@H](CC(N)=O)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
• InChI: InChI=1S/C23H33N5O4/c1-27-16(5-18(25)29)21(31)32-23-8-12-2-13(9-23)7-22(6-12,11-23)19(26)20(30)28-15(10-24)3-14-4-17(14)28/h12-17,19,27H,2-9,11,26H2,1H3,(H2,25,29)/t12-,13?,14?,15-,16-,17?,19+,22?,23?/m0/s1
• InChIKey: RKQJJPKCIRMMDC-WHGSEWSJSA-N
• XLogP: 0.17
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate?

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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate (CID 174716342) is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate.

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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate?

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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate is CN[C@@H](CC(N)=O)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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate?

The InChIKey is RKQJJPKCIRMMDC-WHGSEWSJSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-27-16(5-18(25)29)21(31)32-23-8-12-2-13(9-23)7-22(6-12,11-23)19(26)20(30)28-15(10-24)3-14-4-17(14)28/h12-17,19,27H,2-9,11,26H2,1H3,(H2,25,29)/t12-,13?,14?,15-,16-,17?,19+,22?,23?/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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate?

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate has a molecular weight of 443.55 g/mol, XLogP of 0.17, 7 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] (2S)-4-amino-2-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 174716342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).