2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate

C23H26F6N2O6 — CID 56962013

IUPAC2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
SMILESC=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m0/s1
InChIKeyPIBIRGYHHYAZIQ-INIZCTEOSA-N
MW540.46 g/mol
LogP3.65
Rot. Bonds11

About 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate

2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate (PubChem CID 56962013) has the molecular formula C23H26F6N2O6 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
PubChem CID56962013
Molecular FormulaC23H26F6N2O6
Molecular Weight540.46 g/mol
Exact Mass540.17
IUPAC Name2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
SMILESC=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m0/s1
InChIKeyPIBIRGYHHYAZIQ-INIZCTEOSA-N
XLogP3.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(2-Ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 56945839
Benzoic acid (S)-2-[(S)-2-((R)-2-amino-3-mercapto-propionylamino)-3-methyl-butyrylamino]-2-methoxycarbonyl-ethyl ester
CID 44288353
methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
CID 11604201
[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate
CID 15017761
(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166628319
(5R,8R)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-2,6-dioxo-3-oxa-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxamide
CID 166635999
methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate
CID 45486416
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
CID 102191303
3CLpro inhibitor SK23
CID 102191304
2-(Benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 56961830
2-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 56962014
Methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate (CID 56962013) is 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate is C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC.
What is the InChIKey of 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is PIBIRGYHHYAZIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 540.46 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 56962013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).