(E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol

C29H37N3O3 — CID 171466891

About (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol

(E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol (PubChem CID 171466891) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol.

Molecular Properties

• Compound Name: (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol
• PubChem CID: 171466891
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol
• SMILES: CC(CO)NCC1CC(c2ccc(-c3ccc(/C=C/[C@@H](CO)n4ccnc4[C@H](C)O)cc3)cc2)C1
• InChI: InChI=1S/C29H37N3O3/c1-20(18-33)31-17-23-15-27(16-23)26-10-8-25(9-11-26)24-6-3-22(4-7-24)5-12-28(19-34)32-14-13-30-29(32)21(2)35/h3-14,20-21,23,27-28,31,33-35H,15-19H2,1-2H3/b12-5+/t20?,21-,23?,27?,28-/m0/s1
• InChIKey: WGPJVUJQKFOOME-WDEKUNIBSA-N
• XLogP: 4.31
• TPSA: 90.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol?

The IUPAC name of (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol (CID 171466891) is (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol.

What is the SMILES notation for (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol?

The canonical SMILES for (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol is CC(CO)NCC1CC(c2ccc(-c3ccc(/C=C/[C@@H](CO)n4ccnc4[C@H](C)O)cc3)cc2)C1.

What is the InChIKey of (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol?

The InChIKey is WGPJVUJQKFOOME-WDEKUNIBSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-20(18-33)31-17-23-15-27(16-23)26-10-8-25(9-11-26)24-6-3-22(4-7-24)5-12-28(19-34)32-14-13-30-29(32)21(2)35/h3-14,20-21,23,27-28,31,33-35H,15-19H2,1-2H3/b12-5+/t20?,21-,23?,27?,28-/m0/s1.

What are the key properties of (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol?

(E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol has a molecular weight of 475.63 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol is sourced from PubChem (CID 171466891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).