(Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid

C26H39N3O4 — CID 67804541

IUPAC(Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1[C@H](c2ncc(C(=O)NCCCCC3CCCCC3)[nH]2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C26H39N3O4/c30-23(31)13-6-2-5-12-19-21-14-15-22(33-21)24(19)25-28-17-20(29-25)26(32)27-16-8-7-11-18-9-3-1-4-10-18/h2,5,17-19,21-22,24H,1,3-4,6-16H2,(H,27,32)(H,28,29)(H,30,31)/b5-2-/t19-,21-,22+,24-/m0/s1
InChIKeySCHVVLZZJCECCK-SCWIIZIJSA-N
MW457.62 g/mol
LogP4.96
Rot. Bonds12

About (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid

(Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (PubChem CID 67804541) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
PubChem CID67804541
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name(Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1[C@H](c2ncc(C(=O)NCCCCC3CCCCC3)[nH]2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C26H39N3O4/c30-23(31)13-6-2-5-12-19-21-14-15-22(33-21)24(19)25-28-17-20(29-25)26(32)27-16-8-7-11-18-9-3-1-4-10-18/h2,5,17-19,21-22,24H,1,3-4,6-16H2,(H,27,32)(H,28,29)(H,30,31)/b5-2-/t19-,21-,22+,24-/m0/s1
InChIKeySCHVVLZZJCECCK-SCWIIZIJSA-N
XLogP4.96
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid with MolForge

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Related Compounds

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 57310195
3-[2-[2-[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]propanoic acid
CID 10459406
(Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 67820575
6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 57209333
7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54279303
5-(3-cyclohexylpropylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685018
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
methyl (Z)-6-[(1R,2S,3S,4S)-3-[[4-(4-cyclohexyl-1-hydroxybutyl)imidazol-1-yl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoate
CID 70364807
7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57082463
7-[(1R,2R,3S,4S)-3-[2-[[2-(ethylamino)-2-oxoacetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54227821
N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 123536483

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (CID 67804541) is (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is O=C(O)CC/C=C\C[C@@H]1[C@H](c2ncc(C(=O)NCCCCC3CCCCC3)[nH]2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The InChIKey is SCHVVLZZJCECCK-SCWIIZIJSA-N. The full InChI is InChI=1S/C26H39N3O4/c30-23(31)13-6-2-5-12-19-21-14-15-22(33-21)24(19)25-28-17-20(29-25)26(32)27-16-8-7-11-18-9-3-1-4-10-18/h2,5,17-19,21-22,24H,1,3-4,6-16H2,(H,27,32)(H,28,29)(H,30,31)/b5-2-/t19-,21-,22+,24-/m0/s1.
What are the key properties of (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
(Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid has a molecular weight of 457.62 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,2R,3R,4R)-3-[5-(4-cyclohexylbutylcarbamoyl)-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is sourced from PubChem (CID 67804541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).