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

C22H38N2O6S — CID 70466706

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCS(=O)(=O)NC(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H38N2O6S/c1-3-4-9-14-31(28,29)24-16(2)22(27)23-15-18-17(19-12-13-20(18)30-19)10-7-5-6-8-11-21(25)26/h5,7,16-20,24H,3-4,6,8-15H2,1-2H3,(H,23,27)(H,25,26)/b7-5-/t16?,17-,18+,19-,20+/m1/s1
InChIKeyMYWRKCYCCXWYRG-ROPBMYPSSA-N
MW458.62 g/mol
LogP2.60
Rot. Bonds15

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

(Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70466706) has the molecular formula C22H38N2O6S and a molecular weight of 458.62 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)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-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70466706
Molecular FormulaC22H38N2O6S
Molecular Weight458.62 g/mol
Exact Mass458.25
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCS(=O)(=O)NC(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H38N2O6S/c1-3-4-9-14-31(28,29)24-16(2)22(27)23-15-18-17(19-12-13-20(18)30-19)10-7-5-6-8-11-21(25)26/h5,7,16-20,24H,3-4,6,8-15H2,1-2H3,(H,23,27)(H,25,26)/b7-5-/t16?,17-,18+,19-,20+/m1/s1
InChIKeyMYWRKCYCCXWYRG-ROPBMYPSSA-N
XLogP2.60
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 52.60
H-Bond Donors ≤ 53
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)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(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
(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,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696
(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
(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,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,3S,4S)-3-[[2-(butylcarbamothioyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88720052

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)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-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70466706) is (Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)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-(pentylsulfonylamino)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-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCS(=O)(=O)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-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is MYWRKCYCCXWYRG-ROPBMYPSSA-N. The full InChI is InChI=1S/C22H38N2O6S/c1-3-4-9-14-31(28,29)24-16(2)22(27)23-15-18-17(19-12-13-20(18)30-19)10-7-5-6-8-11-21(25)26/h5,7,16-20,24H,3-4,6,8-15H2,1-2H3,(H,23,27)(H,25,26)/b7-5-/t16?,17-,18+,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 458.62 g/mol, XLogP of 2.60, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70466706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).