(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide

C25H31NO4S — CID 18346009

IUPAC(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
SMILESCOC(C)(C)ONC(=O)CCCC[C@@H](O)c1ccc(C#Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C25H31NO4S/c1-25(2,29-3)30-26-24(28)8-6-5-7-23(27)21-15-11-19(12-16-21)9-10-20-13-17-22(31-4)18-14-20/h11-18,23,27H,5-8H2,1-4H3,(H,26,28)/t23-/m1/s1
InChIKeyYZMJLRDLFKXWSA-HSZRJFAPSA-N
MW441.59 g/mol
LogP4.83
Rot. Bonds10

About (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide

(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide (PubChem CID 18346009) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide.

Molecular Properties

Compound Name(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
PubChem CID18346009
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
SMILESCOC(C)(C)ONC(=O)CCCC[C@@H](O)c1ccc(C#Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C25H31NO4S/c1-25(2,29-3)30-26-24(28)8-6-5-7-23(27)21-15-11-19(12-16-21)9-10-20-13-17-22(31-4)18-14-20/h11-18,23,27H,5-8H2,1-4H3,(H,26,28)/t23-/m1/s1
InChIKeyYZMJLRDLFKXWSA-HSZRJFAPSA-N
XLogP4.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
CID 23503072
N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide
CID 23503045
6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
CID 139804751
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
CID 83935952
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840
3-cyclopentyl-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 90581766
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570

Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
The IUPAC name of (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide (CID 18346009) is (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide.
What is the SMILES notation for (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
The canonical SMILES for (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide is COC(C)(C)ONC(=O)CCCC[C@@H](O)c1ccc(C#Cc2ccc(SC)cc2)cc1.
What is the InChIKey of (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
The InChIKey is YZMJLRDLFKXWSA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-25(2,29-3)30-26-24(28)8-6-5-7-23(27)21-15-11-19(12-16-21)9-10-20-13-17-22(31-4)18-14-20/h11-18,23,27H,5-8H2,1-4H3,(H,26,28)/t23-/m1/s1.
What are the key properties of (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide has a molecular weight of 441.59 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide is sourced from PubChem (CID 18346009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).