N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide

C29H47NO3S2 — CID 18607120

IUPACN-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide
SMILESCCCC(CC)SCCCC[C@H]1[C@@H](CSCCCCC(=O)N(O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C29H47NO3S2/c1-3-12-24(4-2)35-20-11-8-15-25-26(28-18-17-27(25)33-28)22-34-19-10-9-16-29(31)30(32)21-23-13-6-5-7-14-23/h5-7,13-14,24-28,32H,3-4,8-12,15-22H2,1-2H3/t24?,25-,26+,27-,28+/m0/s1
InChIKeyWJJJRSPBNUMERT-GOEGALCDSA-N
MW521.83 g/mol
LogP7.58
Rot. Bonds18

About N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide

N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide (PubChem CID 18607120) has the molecular formula C29H47NO3S2 and a molecular weight of 521.83 g/mol. Its IUPAC name is N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide.

Molecular Properties

Compound NameN-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide
PubChem CID18607120
Molecular FormulaC29H47NO3S2
Molecular Weight521.83 g/mol
Exact Mass521.30
IUPAC NameN-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide
SMILESCCCC(CC)SCCCC[C@H]1[C@@H](CSCCCCC(=O)N(O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C29H47NO3S2/c1-3-12-24(4-2)35-20-11-8-15-25-26(28-18-17-27(25)33-28)22-34-19-10-9-16-29(31)30(32)21-23-13-6-5-7-14-23/h5-7,13-14,24-28,32H,3-4,8-12,15-22H2,1-2H3/t24?,25-,26+,27-,28+/m0/s1
InChIKeyWJJJRSPBNUMERT-GOEGALCDSA-N
XLogP7.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 57.58
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 N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide?
The IUPAC name of N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide (CID 18607120) is N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide.
What is the SMILES notation for N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide?
The canonical SMILES for N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide is CCCC(CC)SCCCC[C@H]1[C@@H](CSCCCCC(=O)N(O)Cc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide?
The InChIKey is WJJJRSPBNUMERT-GOEGALCDSA-N. The full InChI is InChI=1S/C29H47NO3S2/c1-3-12-24(4-2)35-20-11-8-15-25-26(28-18-17-27(25)33-28)22-34-19-10-9-16-29(31)30(32)21-23-13-6-5-7-14-23/h5-7,13-14,24-28,32H,3-4,8-12,15-22H2,1-2H3/t24?,25-,26+,27-,28+/m0/s1.
What are the key properties of N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide?
N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide has a molecular weight of 521.83 g/mol, XLogP of 7.58, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(1R,2R,3S,4S)-3-(4-hexan-3-ylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxypentanamide is sourced from PubChem (CID 18607120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).