1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate

C32H47BrO4Si — CID 10698879

IUPAC1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(Br)cc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47BrO4Si/c1-8-9-10-27(31(35)37-32(2,3)4)23-28(30(34)36-21-22-38(5,6)7)16-13-24-11-14-25(15-12-24)26-17-19-29(33)20-18-26/h11-12,14-15,17-20,27-28H,8-10,13,16,21-23H2,1-7H3/t27?,28-/m1/s1
InChIKeyAWWGPJKVNLMIOO-PLYLYKGUSA-N
MW603.71 g/mol
LogP9.08
Rot. Bonds14

About 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate (PubChem CID 10698879) has the molecular formula C32H47BrO4Si and a molecular weight of 603.71 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
PubChem CID10698879
Molecular FormulaC32H47BrO4Si
Molecular Weight603.71 g/mol
Exact Mass602.24
IUPAC Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(Br)cc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47BrO4Si/c1-8-9-10-27(31(35)37-32(2,3)4)23-28(30(34)36-21-22-38(5,6)7)16-13-24-11-14-25(15-12-24)26-17-19-29(33)20-18-26/h11-12,14-15,17-20,27-28H,8-10,13,16,21-23H2,1-7H3/t27?,28-/m1/s1
InChIKeyAWWGPJKVNLMIOO-PLYLYKGUSA-N
XLogP9.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
CID 10579155
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
CID 22864805
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
CID 10508107
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 10817778
2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid
CID 70102781
tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
CID 10747185
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
CID 118499999

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate (CID 10698879) is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate is CCCCC(C[C@@H](CCc1ccc(-c2ccc(Br)cc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate?
The InChIKey is AWWGPJKVNLMIOO-PLYLYKGUSA-N. The full InChI is InChI=1S/C32H47BrO4Si/c1-8-9-10-27(31(35)37-32(2,3)4)23-28(30(34)36-21-22-38(5,6)7)16-13-24-11-14-25(15-12-24)26-17-19-29(33)20-18-26/h11-12,14-15,17-20,27-28H,8-10,13,16,21-23H2,1-7H3/t27?,28-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate?
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate has a molecular weight of 603.71 g/mol, XLogP of 9.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate is sourced from PubChem (CID 10698879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).