methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate

C24H26N2O4 — CID 135001188

IUPACmethyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate
SMILESCOC(=O)C(C#N)(c1ccccc1)[C@@H](CC(=O)NC(=O)c1ccccc1)CC(C)C
InChIInChI=1S/C24H26N2O4/c1-17(2)14-20(15-21(27)26-22(28)18-10-6-4-7-11-18)24(16-25,23(29)30-3)19-12-8-5-9-13-19/h4-13,17,20H,14-15H2,1-3H3,(H,26,27,28)/t20-,24?/m1/s1
InChIKeyMOWNOCMJIMYMFH-CGHJUBPDSA-N
MW406.48 g/mol
LogP3.63
Rot. Bonds8

About methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate

methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate (PubChem CID 135001188) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate
PubChem CID135001188
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate
SMILESCOC(=O)C(C#N)(c1ccccc1)[C@@H](CC(=O)NC(=O)c1ccccc1)CC(C)C
InChIInChI=1S/C24H26N2O4/c1-17(2)14-20(15-21(27)26-22(28)18-10-6-4-7-11-18)24(16-25,23(29)30-3)19-12-8-5-9-13-19/h4-13,17,20H,14-15H2,1-3H3,(H,26,27,28)/t20-,24?/m1/s1
InChIKeyMOWNOCMJIMYMFH-CGHJUBPDSA-N
XLogP3.63
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate with MolForge

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Related Compounds

methyl (3R)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 11773030
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 101755925
methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 134918017
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
CID 134918096
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 135000274
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyanohexanoate
CID 101755922
methyl (3S)-5-benzamido-2-cyano-5-oxo-3-propan-2-ylpentanoate
CID 101755923
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 101755924
methyl (3S)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
CID 102574381
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
CID 102574383
methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
CID 102574387
ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate
CID 134840423

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate?
The IUPAC name of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate (CID 135001188) is methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate.
What is the SMILES notation for methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate?
The canonical SMILES for methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate is COC(=O)C(C#N)(c1ccccc1)[C@@H](CC(=O)NC(=O)c1ccccc1)CC(C)C.
What is the InChIKey of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate?
The InChIKey is MOWNOCMJIMYMFH-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17(2)14-20(15-21(27)26-22(28)18-10-6-4-7-11-18)24(16-25,23(29)30-3)19-12-8-5-9-13-19/h4-13,17,20H,14-15H2,1-3H3,(H,26,27,28)/t20-,24?/m1/s1.
What are the key properties of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate?
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate has a molecular weight of 406.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate is sourced from PubChem (CID 135001188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).