(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide

C23H34N2O5S — CID 88655468

IUPAC(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
SMILESCN(O)C(=O)CCC/C=C\C[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H34N2O5S/c1-25(27)23(26)12-8-3-2-7-11-19-20(22-14-13-21(19)30-22)17-24-31(28,29)16-15-18-9-5-4-6-10-18/h2,4-7,9-10,19-22,24,27H,3,8,11-17H2,1H3/b7-2-/t19-,20+,21-,22+/m1/s1
InChIKeyPBZURYWPBBHUHW-XIYHLMFVSA-N
MW450.60 g/mol
LogP2.91
Rot. Bonds12

About (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide

(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (PubChem CID 88655468) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
PubChem CID88655468
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
SMILESCN(O)C(=O)CCC/C=C\C[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H34N2O5S/c1-25(27)23(26)12-8-3-2-7-11-19-20(22-14-13-21(19)30-22)17-24-31(28,29)16-15-18-9-5-4-6-10-18/h2,4-7,9-10,19-22,24,27H,3,8,11-17H2,1H3/b7-2-/t19-,20+,21-,22+/m1/s1
InChIKeyPBZURYWPBBHUHW-XIYHLMFVSA-N
XLogP2.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide with MolForge

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Related Compounds

7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57258347
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88655679
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
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-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
CID 88655187
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167

Frequently Asked Questions

What is the IUPAC name of (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The IUPAC name of (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (CID 88655468) is (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.
What is the SMILES notation for (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The canonical SMILES for (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is CN(O)C(=O)CCC/C=C\C[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
The InChIKey is PBZURYWPBBHUHW-XIYHLMFVSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-25(27)23(26)12-8-3-2-7-11-19-20(22-14-13-21(19)30-22)17-24-31(28,29)16-15-18-9-5-4-6-10-18/h2,4-7,9-10,19-22,24,27H,3,8,11-17H2,1H3/b7-2-/t19-,20+,21-,22+/m1/s1.
What are the key properties of (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?
(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide has a molecular weight of 450.60 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is sourced from PubChem (CID 88655468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).