methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate

C17H20F3N3O4 — CID 51967556

IUPACmethyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C17H20F3N3O4/c1-16(2,15(26)27-3)21-9-14(25)23-11-7-5-4-6-10(11)22-13(24)8-12(23)17(18,19)20/h4-7,12,21H,8-9H2,1-3H3,(H,22,24)/t12-/m1/s1
InChIKeyCSEWMKWOCYAKRY-GFCCVEGCSA-N
MW387.36 g/mol
LogP1.83
Rot. Bonds4

About methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate

methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate (PubChem CID 51967556) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
PubChem CID51967556
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C17H20F3N3O4/c1-16(2,15(26)27-3)21-9-14(25)23-11-7-5-4-6-10(11)22-13(24)8-12(23)17(18,19)20/h4-7,12,21H,8-9H2,1-3H3,(H,22,24)/t12-/m1/s1
InChIKeyCSEWMKWOCYAKRY-GFCCVEGCSA-N
XLogP1.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate with MolForge

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Related Compounds

5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 112807457
[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate
CID 55499911
(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 29424238
5-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47093503
5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47019054
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
5-[2-(2,5-dichlorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24592973
(4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100626679
5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 119034365
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247
(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95197534

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate (CID 51967556) is methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate is COC(=O)C(C)(C)NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate?
The InChIKey is CSEWMKWOCYAKRY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-16(2,15(26)27-3)21-9-14(25)23-11-7-5-4-6-10(11)22-13(24)8-12(23)17(18,19)20/h4-7,12,21H,8-9H2,1-3H3,(H,22,24)/t12-/m1/s1.
What are the key properties of methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate?
methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate has a molecular weight of 387.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate is sourced from PubChem (CID 51967556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).