methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate

C25H27BrN2O4Si — CID 102574387

IUPACmethyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
SMILESC=CC[Si](C)(C)[C@@H](CC(=O)NC(=O)c1ccccc1)[C@](C#N)(C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C25H27BrN2O4Si/c1-5-14-33(3,4)21(16-22(29)28-23(30)18-10-7-6-8-11-18)25(17-27,24(31)32-2)19-12-9-13-20(26)15-19/h5-13,15,21H,1,14,16H2,2-4H3,(H,28,29,30)/t21-,25+/m0/s1
InChIKeyQJTCSKYENMKNGE-SQJMNOBHSA-N
MW527.49 g/mol
LogP4.99
Rot. Bonds9

About methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate

methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate (PubChem CID 102574387) has the molecular formula C25H27BrN2O4Si and a molecular weight of 527.49 g/mol. Its IUPAC name is methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
PubChem CID102574387
Molecular FormulaC25H27BrN2O4Si
Molecular Weight527.49 g/mol
Exact Mass526.09
IUPAC Namemethyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
SMILESC=CC[Si](C)(C)[C@@H](CC(=O)NC(=O)c1ccccc1)[C@](C#N)(C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C25H27BrN2O4Si/c1-5-14-33(3,4)21(16-22(29)28-23(30)18-10-7-6-8-11-18)25(17-27,24(31)32-2)19-12-9-13-20(26)15-19/h5-13,15,21H,1,14,16H2,2-4H3,(H,28,29,30)/t21-,25+/m0/s1
InChIKeyQJTCSKYENMKNGE-SQJMNOBHSA-N
XLogP4.99
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
CID 134918096
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 101755924
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
CID 102574383
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 134918018
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 135000273
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate
CID 135001188
methyl (3R)-5-benzamido-2-cyano-5-oxo-3-phenylpentanoate
CID 101755919
methyl (2S,3S)-5-benzamido-2-cyano-3-methyl-5-oxo-2-phenylpentanoate
CID 101755929
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate
CID 101755930
methyl (2R,3S)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
CID 102574384
methyl (2S,3R)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
CID 102574388

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate?
The IUPAC name of methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate (CID 102574387) is methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate.
What is the SMILES notation for methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate?
The canonical SMILES for methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate is C=CC[Si](C)(C)[C@@H](CC(=O)NC(=O)c1ccccc1)[C@](C#N)(C(=O)OC)c1cccc(Br)c1.
What is the InChIKey of methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate?
The InChIKey is QJTCSKYENMKNGE-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H27BrN2O4Si/c1-5-14-33(3,4)21(16-22(29)28-23(30)18-10-7-6-8-11-18)25(17-27,24(31)32-2)19-12-9-13-20(26)15-19/h5-13,15,21H,1,14,16H2,2-4H3,(H,28,29,30)/t21-,25+/m0/s1.
What are the key properties of methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate?
methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate has a molecular weight of 527.49 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate is sourced from PubChem (CID 102574387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).