ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate

C27H36N2O5 — CID 155115266

IUPACethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
SMILESCCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OCC)N(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-6-12-23(29(7-2)17-24(30)34-18-21-13-10-9-11-14-21)26(31)28-25-20(5)15-19(4)16-22(25)27(32)33-8-3/h9-11,13-16,23H,6-8,12,17-18H2,1-5H3,(H,28,31)
InChIKeyBXTLPHBLLMEREK-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.65
Rot. Bonds12

About ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate

ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate (PubChem CID 155115266) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
PubChem CID155115266
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nameethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
SMILESCCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OCC)N(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-6-12-23(29(7-2)17-24(30)34-18-21-13-10-9-11-14-21)26(31)28-25-20(5)15-19(4)16-22(25)27(32)33-8-3/h9-11,13-16,23H,6-8,12,17-18H2,1-5H3,(H,28,31)
InChIKeyBXTLPHBLLMEREK-UHFFFAOYSA-N
XLogP4.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate with MolForge

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Related Compounds

methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
CID 155115262
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
2-(diethylamino)-N-(2,6-dimethylphenyl)pentanamide
CID 3048765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate?
The IUPAC name of ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate (CID 155115266) is ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate.
What is the SMILES notation for ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate?
The canonical SMILES for ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate is CCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OCC)N(CC)CC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate?
The InChIKey is BXTLPHBLLMEREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-6-12-23(29(7-2)17-24(30)34-18-21-13-10-9-11-14-21)26(31)28-25-20(5)15-19(4)16-22(25)27(32)33-8-3/h9-11,13-16,23H,6-8,12,17-18H2,1-5H3,(H,28,31).
What are the key properties of ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate?
ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate has a molecular weight of 468.59 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate is sourced from PubChem (CID 155115266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).