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

C34H51NO5Si — CID 10579155

IUPAC1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)NC)cc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H51NO5Si/c1-9-10-11-29(33(38)40-34(2,3)4)24-30(32(37)39-22-23-41(6,7)8)17-14-25-12-15-26(16-13-25)27-18-20-28(21-19-27)31(36)35-5/h12-13,15-16,18-21,29-30H,9-11,14,17,22-24H2,1-8H3,(H,35,36)/t29-,30+/m0/s1
InChIKeyKJLLURJLLDRCBB-XZWHSSHBSA-N
MW581.87 g/mol
LogP7.68
Rot. Bonds15

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

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate (PubChem CID 10579155) has the molecular formula C34H51NO5Si and a molecular weight of 581.87 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
PubChem CID10579155
Molecular FormulaC34H51NO5Si
Molecular Weight581.87 g/mol
Exact Mass581.35
IUPAC Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)NC)cc2)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H51NO5Si/c1-9-10-11-29(33(38)40-34(2,3)4)24-30(32(37)39-22-23-41(6,7)8)17-14-25-12-15-26(16-13-25)27-18-20-28(21-19-27)31(36)35-5/h12-13,15-16,18-21,29-30H,9-11,14,17,22-24H2,1-8H3,(H,35,36)/t29-,30+/m0/s1
InChIKeyKJLLURJLLDRCBB-XZWHSSHBSA-N
XLogP7.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879
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
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
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CID 135553895
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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
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CID 135779871
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
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CID 70102781
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate (CID 10579155) is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate is CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)NC)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)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate?
The InChIKey is KJLLURJLLDRCBB-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H51NO5Si/c1-9-10-11-29(33(38)40-34(2,3)4)24-30(32(37)39-22-23-41(6,7)8)17-14-25-12-15-26(16-13-25)27-18-20-28(21-19-27)31(36)35-5/h12-13,15-16,18-21,29-30H,9-11,14,17,22-24H2,1-8H3,(H,35,36)/t29-,30+/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate?
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate has a molecular weight of 581.87 g/mol, XLogP of 7.68, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate is sourced from PubChem (CID 10579155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).