2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate

C25H48N2O5S — CID 170076305

IUPAC2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate
SMILESCC(C)CC(C)C(=O)OCCN(CCOC(=O)C(C)(C)CC(C)C)C(=O)CSCCN(C)C
InChIInChI=1S/C25H48N2O5S/c1-19(2)16-21(5)23(29)31-13-10-27(22(28)18-33-15-12-26(8)9)11-14-32-24(30)25(6,7)17-20(3)4/h19-21H,10-18H2,1-9H3
InChIKeyXJXWYDUGZPQLDP-UHFFFAOYSA-N
MW488.74 g/mol
LogP3.95
Rot. Bonds17

About 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate (PubChem CID 170076305) has the molecular formula C25H48N2O5S and a molecular weight of 488.74 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate
PubChem CID170076305
Molecular FormulaC25H48N2O5S
Molecular Weight488.74 g/mol
Exact Mass488.33
IUPAC Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate
SMILESCC(C)CC(C)C(=O)OCCN(CCOC(=O)C(C)(C)CC(C)C)C(=O)CSCCN(C)C
InChIInChI=1S/C25H48N2O5S/c1-19(2)16-21(5)23(29)31-13-10-27(22(28)18-33-15-12-26(8)9)11-14-32-24(30)25(6,7)17-20(3)4/h19-21H,10-18H2,1-9H3
InChIKeyXJXWYDUGZPQLDP-UHFFFAOYSA-N
XLogP3.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.74
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate with MolForge

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Related Compounds

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate
CID 170076314
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
CID 169015752
2-[2-(dimethylamino)ethylsulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 137466262
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
CID 131969809
2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345
bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
CID 158225979
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123418607
1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate
CID 90051387
2-(dimethylamino)ethyl 2-[1-(2-aminoethylsulfanyl)ethyl]-4-methylpentanoate
CID 130368638
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate (CID 170076305) is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate is CC(C)CC(C)C(=O)OCCN(CCOC(=O)C(C)(C)CC(C)C)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate?
The InChIKey is XJXWYDUGZPQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O5S/c1-19(2)16-21(5)23(29)31-13-10-27(22(28)18-33-15-12-26(8)9)11-14-32-24(30)25(6,7)17-20(3)4/h19-21H,10-18H2,1-9H3.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate?
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate has a molecular weight of 488.74 g/mol, XLogP of 3.95, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate is sourced from PubChem (CID 170076305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).