trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate

C45H65N3O8Si2 — CID 164977054

IUPACtrimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate
SMILESC[C@@H](C(=O)C[C@@H](Cc1ccc(O[Si](C)(C)C)cc1)C(=O)O[Si](C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H65N3O8Si2/c1-32(40(49)31-36(43(52)56-58(11,12)13)28-35-24-26-37(27-25-35)55-57(8,9)10)46(5)41(50)38(29-33-20-16-14-17-21-33)47(6)42(51)39(30-34-22-18-15-19-23-34)48(7)44(53)54-45(2,3)4/h14-27,32,36,38-39H,28-31H2,1-13H3/t32-,36+,38-,39-/m0/s1
InChIKeyJVAMDQAFHAZTIZ-OFYHQIGSSA-N
MW832.20 g/mol
LogP7.79
Rot. Bonds18

About trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate

trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate (PubChem CID 164977054) has the molecular formula C45H65N3O8Si2 and a molecular weight of 832.20 g/mol. Its IUPAC name is trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate.

Molecular Properties

Compound Nametrimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate
PubChem CID164977054
Molecular FormulaC45H65N3O8Si2
Molecular Weight832.20 g/mol
Exact Mass831.43
IUPAC Nametrimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate
SMILESC[C@@H](C(=O)C[C@@H](Cc1ccc(O[Si](C)(C)C)cc1)C(=O)O[Si](C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H65N3O8Si2/c1-32(40(49)31-36(43(52)56-58(11,12)13)28-35-24-26-37(27-25-35)55-57(8,9)10)46(5)41(50)38(29-33-20-16-14-17-21-33)47(6)42(51)39(30-34-22-18-15-19-23-34)48(7)44(53)54-45(2,3)4/h14-27,32,36,38-39H,28-31H2,1-13H3/t32-,36+,38-,39-/m0/s1
InChIKeyJVAMDQAFHAZTIZ-OFYHQIGSSA-N
XLogP7.79
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.20
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate?
The IUPAC name of trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate (CID 164977054) is trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate.
What is the SMILES notation for trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate?
The canonical SMILES for trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate is C[C@@H](C(=O)C[C@@H](Cc1ccc(O[Si](C)(C)C)cc1)C(=O)O[Si](C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate?
The InChIKey is JVAMDQAFHAZTIZ-OFYHQIGSSA-N. The full InChI is InChI=1S/C45H65N3O8Si2/c1-32(40(49)31-36(43(52)56-58(11,12)13)28-35-24-26-37(27-25-35)55-57(8,9)10)46(5)41(50)38(29-33-20-16-14-17-21-33)47(6)42(51)39(30-34-22-18-15-19-23-34)48(7)44(53)54-45(2,3)4/h14-27,32,36,38-39H,28-31H2,1-13H3/t32-,36+,38-,39-/m0/s1.
What are the key properties of trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate?
trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate has a molecular weight of 832.20 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate is sourced from PubChem (CID 164977054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).