3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol

C29H37N3O3 — CID 164877086

IUPAC3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol
SMILESCCc1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(CNCC(O)CO)C3)cc2)cc1)CO
InChIInChI=1S/C29H37N3O3/c1-2-29-31-13-14-32(29)27(19-33)12-5-21-3-6-23(7-4-21)24-8-10-25(11-9-24)26-15-22(16-26)17-30-18-28(35)20-34/h3-14,22,26-28,30,33-35H,2,15-20H2,1H3/b12-5+/t22?,26?,27-,28?/m0/s1
InChIKeyVHLSFVFISIOJAW-UGKKDJLDSA-N
MW475.63 g/mol
LogP3.80
Rot. Bonds12

About 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol

3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol (PubChem CID 164877086) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol
PubChem CID164877086
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol
SMILESCCc1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(CNCC(O)CO)C3)cc2)cc1)CO
InChIInChI=1S/C29H37N3O3/c1-2-29-31-13-14-32(29)27(19-33)12-5-21-3-6-23(7-4-21)24-8-10-25(11-9-24)26-15-22(16-26)17-30-18-28(35)20-34/h3-14,22,26-28,30,33-35H,2,15-20H2,1H3/b12-5+/t22?,26?,27-,28?/m0/s1
InChIKeyVHLSFVFISIOJAW-UGKKDJLDSA-N
XLogP3.80
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
(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
3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide
CID 164877066
3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1H-imidazol-5-ylmethyl)cyclobutane-1-carboxamide
CID 167184648
(2R)-3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
CID 167184623
(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174237223
(E)-4-[4-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174238170
(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
CID 177227614
1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one
CID 170792301
(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
CID 167184768
(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792264

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol?
The IUPAC name of 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol (CID 164877086) is 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol is CCc1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(CNCC(O)CO)C3)cc2)cc1)CO.
What is the InChIKey of 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol?
The InChIKey is VHLSFVFISIOJAW-UGKKDJLDSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-2-29-31-13-14-32(29)27(19-33)12-5-21-3-6-23(7-4-21)24-8-10-25(11-9-24)26-15-22(16-26)17-30-18-28(35)20-34/h3-14,22,26-28,30,33-35H,2,15-20H2,1H3/b12-5+/t22?,26?,27-,28?/m0/s1.
What are the key properties of 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol?
3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol has a molecular weight of 475.63 g/mol, XLogP of 3.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[4-[(E,3S)-3-(2-ethylimidazol-1-yl)-4-hydroxybut-1-enyl]phenyl]phenyl]cyclobutyl]methylamino]propane-1,2-diol is sourced from PubChem (CID 164877086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).