[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C27H34N4O4 — CID 76684464

About [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 76684464) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 76684464
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• SMILES: N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(OC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2
• InChI: InChI=1S/C27H34N4O4/c28-13-19-7-18-8-22(18)31(19)24(33)23(30)26-9-16-5-17(10-26)12-27(11-16,14-26)35-25(34)21(29)6-15-1-3-20(32)4-2-15/h1-4,16-19,21-23,32H,5-12,14,29-30H2/t16?,17?,18-,19+,21+,22+,23-,26?,27?/m1/s1
• InChIKey: UMGHEQCGLRXTKZ-XCOJOSEGSA-N
• XLogP: 1.98
• TPSA: 142.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 76684464) is [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(OC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2.

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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

The InChIKey is UMGHEQCGLRXTKZ-XCOJOSEGSA-N. The full InChI is InChI=1S/C27H34N4O4/c28-13-19-7-18-8-22(18)31(19)24(33)23(30)26-9-16-5-17(10-26)12-27(11-16,14-26)35-25(34)21(29)6-15-1-3-20(32)4-2-15/h1-4,16-19,21-23,32H,5-12,14,29-30H2/t16?,17?,18-,19+,21+,22+,23-,26?,27?/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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 478.59 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 76684464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).