(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid

C22H36N2O6 — CID 70433581

IUPAC(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
SMILESCCCCCC(=O)NCC(=O)NC[C@H]1C(C/C=C\CC[C@@H](O)C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H36N2O6/c1-2-3-5-10-20(26)24-14-21(27)23-13-16-15(18-11-12-19(16)30-18)8-6-4-7-9-17(25)22(28)29/h4,6,15-19,25H,2-3,5,7-14H2,1H3,(H,23,27)(H,24,26)(H,28,29)/b6-4-/t15?,16-,17+,18+,19-/m0/s1
InChIKeyWRBJXFCEBFMPSH-YJMKRJQUSA-N
MW424.54 g/mol
LogP1.76
Rot. Bonds14

About (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid

(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid (PubChem CID 70433581) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
PubChem CID70433581
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
SMILESCCCCCC(=O)NCC(=O)NC[C@H]1C(C/C=C\CC[C@@H](O)C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H36N2O6/c1-2-3-5-10-20(26)24-14-21(27)23-13-16-15(18-11-12-19(16)30-18)8-6-4-7-9-17(25)22(28)29/h4,6,15-19,25H,2-3,5,7-14H2,1H3,(H,23,27)(H,24,26)(H,28,29)/b6-4-/t15?,16-,17+,18+,19-/m0/s1
InChIKeyWRBJXFCEBFMPSH-YJMKRJQUSA-N
XLogP1.76
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid with MolForge

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Related Compounds

N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
CID 57221783
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426947
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834044
7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
CID 54159329
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid (CID 70433581) is (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid is CCCCCC(=O)NCC(=O)NC[C@H]1C(C/C=C\CC[C@@H](O)C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid?
The InChIKey is WRBJXFCEBFMPSH-YJMKRJQUSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-2-3-5-10-20(26)24-14-21(27)23-13-16-15(18-11-12-19(16)30-18)8-6-4-7-9-17(25)22(28)29/h4,6,15-19,25H,2-3,5,7-14H2,1H3,(H,23,27)(H,24,26)(H,28,29)/b6-4-/t15?,16-,17+,18+,19-/m0/s1.
What are the key properties of (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid?
(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid has a molecular weight of 424.54 g/mol, XLogP of 1.76, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 70433581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).