methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate

C25H42FNO10 — CID 162040733

IUPACmethyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate
SMILESCCC(=O)C(CC(=O)OC)CC(=O)C(C)NC(=O)C(COCCOCCOCCOC(=O)CF)C(C)C
InChIInChI=1S/C25H42FNO10/c1-6-21(28)19(14-23(30)33-5)13-22(29)18(4)27-25(32)20(17(2)3)16-36-10-9-34-7-8-35-11-12-37-24(31)15-26/h17-20H,6-16H2,1-5H3,(H,27,32)
InChIKeyGAZYDZSYFRTEMC-UHFFFAOYSA-N
MW535.61 g/mol
LogP1.44
Rot. Bonds22

About methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate

methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate (PubChem CID 162040733) has the molecular formula C25H42FNO10 and a molecular weight of 535.61 g/mol. Its IUPAC name is methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate
PubChem CID162040733
Molecular FormulaC25H42FNO10
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC Namemethyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate
SMILESCCC(=O)C(CC(=O)OC)CC(=O)C(C)NC(=O)C(COCCOCCOCCOC(=O)CF)C(C)C
InChIInChI=1S/C25H42FNO10/c1-6-21(28)19(14-23(30)33-5)13-22(29)18(4)27-25(32)20(17(2)3)16-36-10-9-34-7-8-35-11-12-37-24(31)15-26/h17-20H,6-16H2,1-5H3,(H,27,32)
InChIKeyGAZYDZSYFRTEMC-UHFFFAOYSA-N
XLogP1.44
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate with MolForge

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Related Compounds

methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate
CID 162211891
2-ethoxyethyl 2-fluoroacetate
CID 88537895
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
bis[2-(2-methoxyethoxy)ethyl] 2,3-dimethylpentanedioate
CID 101278877
bis[2-(2-methoxyethoxy)ethyl] 3-ethyl-2-methylpentanedioate
CID 101278936
2-methyl-N-(3-oxopentan-2-yl)propanamide
CID 64991731
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
2-ethoxyethyl 3,4-dimethylpentanoate
CID 142740065
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
CID 145095844
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
propyl 2-fluoroacetate
CID 24957

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate?
The IUPAC name of methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate (CID 162040733) is methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate.
What is the SMILES notation for methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate?
The canonical SMILES for methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate is CCC(=O)C(CC(=O)OC)CC(=O)C(C)NC(=O)C(COCCOCCOCCOC(=O)CF)C(C)C.
What is the InChIKey of methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate?
The InChIKey is GAZYDZSYFRTEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FNO10/c1-6-21(28)19(14-23(30)33-5)13-22(29)18(4)27-25(32)20(17(2)3)16-36-10-9-34-7-8-35-11-12-37-24(31)15-26/h17-20H,6-16H2,1-5H3,(H,27,32).
What are the key properties of methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate?
methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate has a molecular weight of 535.61 g/mol, XLogP of 1.44, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate is sourced from PubChem (CID 162040733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).