[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate

C24H36N2O9S — CID 87423086

IUPAC[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@](O)(C(=O)OCOC(=O)c1cccnc1)C1CCCCC1
InChIInChI=1S/C24H36N2O9S/c1-18(27)26-13-8-14-36(31,32)35-16-23(2,3)24(30,20-10-5-4-6-11-20)22(29)34-17-33-21(28)19-9-7-12-25-15-19/h7,9,12,15,20,30H,4-6,8,10-11,13-14,16-17H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeyAZRHOZAITZPOHU-DEOSSOPVSA-N
MW528.62 g/mol
LogP1.95
Rot. Bonds13

About [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate

[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate (PubChem CID 87423086) has the molecular formula C24H36N2O9S and a molecular weight of 528.62 g/mol. Its IUPAC name is [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate
PubChem CID87423086
Molecular FormulaC24H36N2O9S
Molecular Weight528.62 g/mol
Exact Mass528.21
IUPAC Name[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@](O)(C(=O)OCOC(=O)c1cccnc1)C1CCCCC1
InChIInChI=1S/C24H36N2O9S/c1-18(27)26-13-8-14-36(31,32)35-16-23(2,3)24(30,20-10-5-4-6-11-20)22(29)34-17-33-21(28)19-9-7-12-25-15-19/h7,9,12,15,20,30H,4-6,8,10-11,13-14,16-17H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeyAZRHOZAITZPOHU-DEOSSOPVSA-N
XLogP1.95
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid
CID 87423454
pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
CID 86628691
benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
CID 25226464
N-(2-cyclohexyl-1-hydroxypropan-2-yl)pyridine-3-carboxamide
CID 91660588
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
N-[3-(cyclopentanecarbonylamino)propyl]pyridine-3-carboxamide
CID 108926695
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
N-[5-[cyclohexyl(methyl)amino]pentyl]pyridine-3-carboxamide
CID 110442853
2-oxopropyl pyridine-3-carboxylate
CID 69192363
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
2-[(2R)-piperidin-2-yl]ethyl pyridine-3-carboxylate
CID 86319798
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]acetamide
CID 127245085

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate?
The IUPAC name of [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate (CID 87423086) is [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate.
What is the SMILES notation for [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate?
The canonical SMILES for [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@](O)(C(=O)OCOC(=O)c1cccnc1)C1CCCCC1.
What is the InChIKey of [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate?
The InChIKey is AZRHOZAITZPOHU-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H36N2O9S/c1-18(27)26-13-8-14-36(31,32)35-16-23(2,3)24(30,20-10-5-4-6-11-20)22(29)34-17-33-21(28)19-9-7-12-25-15-19/h7,9,12,15,20,30H,4-6,8,10-11,13-14,16-17H2,1-3H3,(H,26,27)/t24-/m0/s1.
What are the key properties of [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate?
[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate is sourced from PubChem (CID 87423086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).