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

C23H35NO3S2 — CID 54011731

IUPAC5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
SMILESCN(O)C(=O)CCCCSCC[C@@H]1[C@H](CCSCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H35NO3S2/c1-24(26)23(25)9-5-6-14-28-15-12-19-20(22-11-10-21(19)27-22)13-16-29-17-18-7-3-2-4-8-18/h2-4,7-8,19-22,26H,5-6,9-17H2,1H3/t19-,20+,21-,22+/m1/s1
InChIKeyKSVKTYDPTUVLKN-MBDNFAEBSA-N
MW437.67 g/mol
LogP5.24
Rot. Bonds13

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

5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide (PubChem CID 54011731) has the molecular formula C23H35NO3S2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide.

Molecular Properties

Compound Name5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
PubChem CID54011731
Molecular FormulaC23H35NO3S2
Molecular Weight437.67 g/mol
Exact Mass437.21
IUPAC Name5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
SMILESCN(O)C(=O)CCCCSCC[C@@H]1[C@H](CCSCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H35NO3S2/c1-24(26)23(25)9-5-6-14-28-15-12-19-20(22-11-10-21(19)27-22)13-16-29-17-18-7-3-2-4-8-18/h2-4,7-8,19-22,26H,5-6,9-17H2,1H3/t19-,20+,21-,22+/m1/s1
InChIKeyKSVKTYDPTUVLKN-MBDNFAEBSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide?
The IUPAC name of 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide (CID 54011731) is 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide.
What is the SMILES notation for 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide?
The canonical SMILES for 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide is CN(O)C(=O)CCCCSCC[C@@H]1[C@H](CCSCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide?
The InChIKey is KSVKTYDPTUVLKN-MBDNFAEBSA-N. The full InChI is InChI=1S/C23H35NO3S2/c1-24(26)23(25)9-5-6-14-28-15-12-19-20(22-11-10-21(19)27-22)13-16-29-17-18-7-3-2-4-8-18/h2-4,7-8,19-22,26H,5-6,9-17H2,1H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide?
5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide has a molecular weight of 437.67 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide is sourced from PubChem (CID 54011731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).