(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H38N2O4S — CID 88662239

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=S)NC(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H38N2O4S/c1-3-4-7-11-21(30)25-16(2)23(28)24-15-18-17(19-13-14-20(18)29-19)10-8-5-6-9-12-22(26)27/h5,8,16-20H,3-4,6-7,9-15H2,1-2H3,(H,24,28)(H,25,30)(H,26,27)/b8-5-/t16?,17-,18+,19-,20+/m1/s1
InChIKeyVVSZSUORGNORIX-CBIFGZHHSA-N
MW438.63 g/mol
LogP3.98
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 88662239) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID88662239
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=S)NC(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H38N2O4S/c1-3-4-7-11-21(30)25-16(2)23(28)24-15-18-17(19-13-14-20(18)29-19)10-8-5-6-9-12-22(26)27/h5,8,16-20H,3-4,6-7,9-15H2,1-2H3,(H,24,28)(H,25,30)(H,26,27)/b8-5-/t16?,17-,18+,19-,20+/m1/s1
InChIKeyVVSZSUORGNORIX-CBIFGZHHSA-N
XLogP3.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.98
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466706
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57037434
(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
(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)-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
(Z)-7-[(1R,2R,3S,4S)-3-[[2-(butylcarbamothioyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88720052
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(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-[(1R,2R,3S,4S)-3-[4-(butylcarbamothioyloxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88703109

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(=S)NC(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is VVSZSUORGNORIX-CBIFGZHHSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-3-4-7-11-21(30)25-16(2)23(28)24-15-18-17(19-13-14-20(18)29-19)10-8-5-6-9-12-22(26)27/h5,8,16-20H,3-4,6-7,9-15H2,1-2H3,(H,24,28)(H,25,30)(H,26,27)/b8-5-/t16?,17-,18+,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 438.63 g/mol, XLogP of 3.98, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 88662239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).