2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide

C26H48N2O3S — CID 70439644

IUPAC2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide
SMILESCCCCCCCCCCCCC/C=C1\CC[C@@H](CC(=O)NC)[C@H](O)[C@H]1SCC(=O)NC
InChIInChI=1S/C26H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(19-23(29)27-2)25(31)26(21)32-20-24(30)28-3/h16,22,25-26,31H,4-15,17-20H2,1-3H3,(H,27,29)(H,28,30)/b21-16+/t22-,25-,26-/m0/s1
InChIKeyAICFWMFPOSORGB-WHJVUNLHSA-N
MW468.75 g/mol
LogP5.37
Rot. Bonds17

About 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide

2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide (PubChem CID 70439644) has the molecular formula C26H48N2O3S and a molecular weight of 468.75 g/mol. Its IUPAC name is 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide
PubChem CID70439644
Molecular FormulaC26H48N2O3S
Molecular Weight468.75 g/mol
Exact Mass468.34
IUPAC Name2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide
SMILESCCCCCCCCCCCCC/C=C1\CC[C@@H](CC(=O)NC)[C@H](O)[C@H]1SCC(=O)NC
InChIInChI=1S/C26H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(19-23(29)27-2)25(31)26(21)32-20-24(30)28-3/h16,22,25-26,31H,4-15,17-20H2,1-3H3,(H,27,29)(H,28,30)/b21-16+/t22-,25-,26-/m0/s1
InChIKeyAICFWMFPOSORGB-WHJVUNLHSA-N
XLogP5.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
CID 70439621
8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
CID 70439778
2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
CID 70350412
ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
CID 70350422
(1R,2Z)-2-octylidenecyclopentan-1-ol
CID 177383761
methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 57211613
4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
CID 88599727
3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350448
3-[(1S,2S,3S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350242
cis-(1S,2S,3Z)-2-(propylamino)-3-tetradecylidenecyclohexan-1-ol
CID 24936308
N-methylheptacosanamide
CID 18175889
N-methylnonadecanamide
CID 2724821

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide?
The IUPAC name of 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide (CID 70439644) is 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide is CCCCCCCCCCCCC/C=C1\CC[C@@H](CC(=O)NC)[C@H](O)[C@H]1SCC(=O)NC.
What is the InChIKey of 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide?
The InChIKey is AICFWMFPOSORGB-WHJVUNLHSA-N. The full InChI is InChI=1S/C26H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(19-23(29)27-2)25(31)26(21)32-20-24(30)28-3/h16,22,25-26,31H,4-15,17-20H2,1-3H3,(H,27,29)(H,28,30)/b21-16+/t22-,25-,26-/m0/s1.
What are the key properties of 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide?
2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide has a molecular weight of 468.75 g/mol, XLogP of 5.37, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide is sourced from PubChem (CID 70439644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).