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

C29H32N4O3 — CID 174232447

IUPAC(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol
SMILESC[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(C3CC(NCc4cocn4)C3)cc2)cc1)CO
InChIInChI=1S/C29H32N4O3/c1-20(35)29-30-12-13-33(29)28(17-34)11-4-21-2-5-22(6-3-21)23-7-9-24(10-8-23)25-14-26(15-25)31-16-27-18-36-19-32-27/h2-13,18-20,25-26,28,31,34-35H,14-17H2,1H3/b11-4+/t20-,25?,26?,28?/m0/s1
InChIKeyMLUVVOOIVFVYOX-JGFIOPKESA-N
MW484.60 g/mol
LogP4.87
Rot. Bonds10

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

(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol (PubChem CID 174232447) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol
PubChem CID174232447
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol
SMILESC[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(C3CC(NCc4cocn4)C3)cc2)cc1)CO
InChIInChI=1S/C29H32N4O3/c1-20(35)29-30-12-13-33(29)28(17-34)11-4-21-2-5-22(6-3-21)23-7-9-24(10-8-23)25-14-26(15-25)31-16-27-18-36-19-32-27/h2-13,18-20,25-26,28,31,34-35H,14-17H2,1H3/b11-4+/t20-,25?,26?,28?/m0/s1
InChIKeyMLUVVOOIVFVYOX-JGFIOPKESA-N
XLogP4.87
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol?
The IUPAC name of (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol (CID 174232447) is (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol.
What is the SMILES notation for (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol?
The canonical SMILES for (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol is C[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(C3CC(NCc4cocn4)C3)cc2)cc1)CO.
What is the InChIKey of (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol?
The InChIKey is MLUVVOOIVFVYOX-JGFIOPKESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20(35)29-30-12-13-33(29)28(17-34)11-4-21-2-5-22(6-3-21)23-7-9-24(10-8-23)25-14-26(15-25)31-16-27-18-36-19-32-27/h2-13,18-20,25-26,28,31,34-35H,14-17H2,1H3/b11-4+/t20-,25?,26?,28?/m0/s1.
What are the key properties of (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol?
(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol has a molecular weight of 484.60 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol is sourced from PubChem (CID 174232447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).