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

C28H36N4O4 — CID 174716371

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

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate (PubChem CID 174716371) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate.

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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate
• PubChem CID: 174716371
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate
• SMILES: CNC(Cc1ccc(O)cc1)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
• InChI: InChI=1S/C28H36N4O4/c1-31-22(7-16-2-4-21(33)5-3-16)26(35)36-28-12-17-6-18(13-28)11-27(10-17,15-28)24(30)25(34)32-20(14-29)8-19-9-23(19)32/h2-5,17-20,22-24,31,33H,6-13,15,30H2,1H3/t17-,18?,19?,20-,22?,23?,24+,27?,28?/m0/s1
• InChIKey: DSPIGFDZGKNTAR-MNINPUMJSA-N
• XLogP: 2.25
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.25
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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate?

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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate (CID 174716371) is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate.

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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate?

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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate is CNC(Cc1ccc(O)cc1)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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate?

The InChIKey is DSPIGFDZGKNTAR-MNINPUMJSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-31-22(7-16-2-4-21(33)5-3-16)26(35)36-28-12-17-6-18(13-28)11-27(10-17,15-28)24(30)25(34)32-20(14-29)8-19-9-23(19)32/h2-5,17-20,22-24,31,33H,6-13,15,30H2,1H3/t17-,18?,19?,20-,22?,23?,24+,27?,28?/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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate?

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate has a molecular weight of 492.62 g/mol, XLogP of 2.25, 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] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate is sourced from PubChem (CID 174716371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).