1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate

C25H39NO7S2 — CID 76789745

IUPAC1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc(CN(C(=O)OC(C)OC(=O)CCCCC2CCSS2)C(C)C(C)CO)c(OC)c1
InChIInChI=1S/C25H39NO7S2/c1-17(16-27)18(2)26(15-20-10-11-21(30-4)14-23(20)31-5)25(29)33-19(3)32-24(28)9-7-6-8-22-12-13-34-35-22/h10-11,14,17-19,22,27H,6-9,12-13,15-16H2,1-5H3
InChIKeyOJOBCNLDHGXAKL-UHFFFAOYSA-N
MW529.72 g/mol
LogP5.26
Rot. Bonds14

About 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate

1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 76789745) has the molecular formula C25H39NO7S2 and a molecular weight of 529.72 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID76789745
Molecular FormulaC25H39NO7S2
Molecular Weight529.72 g/mol
Exact Mass529.22
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc(CN(C(=O)OC(C)OC(=O)CCCCC2CCSS2)C(C)C(C)CO)c(OC)c1
InChIInChI=1S/C25H39NO7S2/c1-17(16-27)18(2)26(15-20-10-11-21(30-4)14-23(20)31-5)25(29)33-19(3)32-24(28)9-7-6-8-22-12-13-34-35-22/h10-11,14,17-19,22,27H,6-9,12-13,15-16H2,1-5H3
InChIKeyOJOBCNLDHGXAKL-UHFFFAOYSA-N
XLogP5.26
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
N-butan-2-yl-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 71107072
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 160981270
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
3-O-[1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028520
3-cyclohexyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 112790503
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140783
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7963151
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate (CID 76789745) is 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate is COc1ccc(CN(C(=O)OC(C)OC(=O)CCCCC2CCSS2)C(C)C(C)CO)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is OJOBCNLDHGXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO7S2/c1-17(16-27)18(2)26(15-20-10-11-21(30-4)14-23(20)31-5)25(29)33-19(3)32-24(28)9-7-6-8-22-12-13-34-35-22/h10-11,14,17-19,22,27H,6-9,12-13,15-16H2,1-5H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate?
1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 529.72 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 76789745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).