3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile

C28H32N4O3 — CID 174238192

About 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile

3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile (PubChem CID 174238192) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile
• PubChem CID: 174238192
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile
• SMILES: C[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(C3CC(NC(C#N)CO)C3)cc2)cc1)CO
• InChI: InChI=1S/C28H32N4O3/c1-19(35)28-30-12-13-32(28)27(18-34)11-4-20-2-5-21(6-3-20)22-7-9-23(10-8-22)24-14-25(15-24)31-26(16-29)17-33/h2-13,19,24-27,31,33-35H,14-15,17-18H2,1H3/b11-4+/t19-,24?,25?,26?,27?/m0/s1
• InChIKey: FMNZSPJDNGMZDE-BQTOWPEBSA-N
• XLogP: 3.57
• TPSA: 114.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile?

The IUPAC name of 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile (CID 174238192) is 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile.

What is the SMILES notation for 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile?

The canonical SMILES for 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile is C[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(C3CC(NC(C#N)CO)C3)cc2)cc1)CO.

What is the InChIKey of 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile?

The InChIKey is FMNZSPJDNGMZDE-BQTOWPEBSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19(35)28-30-12-13-32(28)27(18-34)11-4-20-2-5-21(6-3-20)22-7-9-23(10-8-22)24-14-25(15-24)31-26(16-29)17-33/h2-13,19,24-27,31,33-35H,14-15,17-18H2,1H3/b11-4+/t19-,24?,25?,26?,27?/m0/s1.

What are the key properties of 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile?

3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile has a molecular weight of 472.59 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[3-[4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]cyclobutyl]amino]propanenitrile is sourced from PubChem (CID 174238192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).