5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide

C22H33NO3S2 — CID 54044938

IUPAC5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide
SMILESCN(O)C(=O)CCCCSC[C@H]1[C@@H](CCSCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H33NO3S2/c1-23(25)22(24)9-5-6-13-27-16-19-18(20-10-11-21(19)26-20)12-14-28-15-17-7-3-2-4-8-17/h2-4,7-8,18-21,25H,5-6,9-16H2,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyLOXAQMLFOUCKEC-MHTWAQMVSA-N
MW423.64 g/mol
LogP4.85
Rot. Bonds12

About 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide

5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide (PubChem CID 54044938) has the molecular formula C22H33NO3S2 and a molecular weight of 423.64 g/mol. Its IUPAC name is 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide.

Molecular Properties

Compound Name5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide
PubChem CID54044938
Molecular FormulaC22H33NO3S2
Molecular Weight423.64 g/mol
Exact Mass423.19
IUPAC Name5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide
SMILESCN(O)C(=O)CCCCSC[C@H]1[C@@H](CCSCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H33NO3S2/c1-23(25)22(24)9-5-6-13-27-16-19-18(20-10-11-21(19)26-20)12-14-28-15-17-7-3-2-4-8-17/h2-4,7-8,18-21,25H,5-6,9-16H2,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyLOXAQMLFOUCKEC-MHTWAQMVSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54011731
N-hydroxy-N-methyl-5-[[(1S,2S,3R,4R)-3-(pent-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanamide
CID 54164656
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide
CID 54368739
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
7-[(1R,2R,3S,4S)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54527828
4-benzylsulfanylbutanoic acid
CID 22388924
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide?
The IUPAC name of 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide (CID 54044938) is 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide.
What is the SMILES notation for 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide?
The canonical SMILES for 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide is CN(O)C(=O)CCCCSC[C@H]1[C@@H](CCSCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide?
The InChIKey is LOXAQMLFOUCKEC-MHTWAQMVSA-N. The full InChI is InChI=1S/C22H33NO3S2/c1-23(25)22(24)9-5-6-13-27-16-19-18(20-10-11-21(19)26-20)12-14-28-15-17-7-3-2-4-8-17/h2-4,7-8,18-21,25H,5-6,9-16H2,1H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide?
5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide has a molecular weight of 423.64 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide is sourced from PubChem (CID 54044938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).