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

C30H33N5O3 — CID 167184648

IUPAC3-[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
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(C(=O)NCc4cnc[nH]4)C3)cc2)cc1)CO
InChIInChI=1S/C30H33N5O3/c1-20(37)29-32-12-13-35(29)28(18-36)11-4-21-2-5-22(6-3-21)23-7-9-24(10-8-23)25-14-26(15-25)30(38)33-17-27-16-31-19-34-27/h2-13,16,19-20,25-26,28,36-37H,14-15,17-18H2,1H3,(H,31,34)(H,33,38)/b11-4+/t20-,25?,26?,28-/m0/s1
InChIKeyLPNLIZKWMLNDIP-DAWJPBNBSA-N
MW511.63 g/mol
LogP4.38
Rot. Bonds10

About 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

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 (PubChem CID 167184648) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID167184648
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name3-[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
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(C(=O)NCc4cnc[nH]4)C3)cc2)cc1)CO
InChIInChI=1S/C30H33N5O3/c1-20(37)29-32-12-13-35(29)28(18-36)11-4-21-2-5-22(6-3-21)23-7-9-24(10-8-23)25-14-26(15-25)30(38)33-17-27-16-31-19-34-27/h2-13,16,19-20,25-26,28,36-37H,14-15,17-18H2,1H3,(H,31,34)(H,33,38)/b11-4+/t20-,25?,26?,28-/m0/s1
InChIKeyLPNLIZKWMLNDIP-DAWJPBNBSA-N
XLogP4.38
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
(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
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
(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
2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile
CID 170792263
(E)-4-[4-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174238170
3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
CID 174237023
(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
CID 177227614
N-(1H-imidazol-5-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103761880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(C(=O)NCc4cnc[nH]4)C3)cc2)cc1)CO.
What is the InChIKey of 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?
The InChIKey is LPNLIZKWMLNDIP-DAWJPBNBSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-20(37)29-32-12-13-35(29)28(18-36)11-4-21-2-5-22(6-3-21)23-7-9-24(10-8-23)25-14-26(15-25)30(38)33-17-27-16-31-19-34-27/h2-13,16,19-20,25-26,28,36-37H,14-15,17-18H2,1H3,(H,31,34)(H,33,38)/b11-4+/t20-,25?,26?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.63 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167184648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).