tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate

C40H62N2O5Si — CID 146167055

IUPACtert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate
SMILESC=C[C@@H](C[C@@H]1C[C@@H](C)C[C@@H](CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H62N2O5Si/c1-12-31(41-36(43)46-38(3,4)5)29-33-28-30(2)27-32(42(33)37(44)47-39(6,7)8)21-19-20-26-45-48(40(9,10)11,34-22-15-13-16-23-34)35-24-17-14-18-25-35/h12-18,22-25,30-33H,1,19-21,26-29H2,2-11H3,(H,41,43)/t30-,31-,32+,33-/m0/s1
InChIKeyVGZLOTLSJHGSHQ-SSNHPIBPSA-N
MW679.03 g/mol
LogP8.61
Rot. Bonds12

About tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate

tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate (PubChem CID 146167055) has the molecular formula C40H62N2O5Si and a molecular weight of 679.03 g/mol. Its IUPAC name is tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate
PubChem CID146167055
Molecular FormulaC40H62N2O5Si
Molecular Weight679.03 g/mol
Exact Mass678.44
IUPAC Nametert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate
SMILESC=C[C@@H](C[C@@H]1C[C@@H](C)C[C@@H](CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H62N2O5Si/c1-12-31(41-36(43)46-38(3,4)5)29-33-28-30(2)27-32(42(33)37(44)47-39(6,7)8)21-19-20-26-45-48(40(9,10)11,34-22-15-13-16-23-34)35-24-17-14-18-25-35/h12-18,22-25,30-33H,1,19-21,26-29H2,2-11H3,(H,41,43)/t30-,31-,32+,33-/m0/s1
InChIKeyVGZLOTLSJHGSHQ-SSNHPIBPSA-N
XLogP8.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.03
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate (CID 146167055) is tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate is C=C[C@@H](C[C@@H]1C[C@@H](C)C[C@@H](CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate?
The InChIKey is VGZLOTLSJHGSHQ-SSNHPIBPSA-N. The full InChI is InChI=1S/C40H62N2O5Si/c1-12-31(41-36(43)46-38(3,4)5)29-33-28-30(2)27-32(42(33)37(44)47-39(6,7)8)21-19-20-26-45-48(40(9,10)11,34-22-15-13-16-23-34)35-24-17-14-18-25-35/h12-18,22-25,30-33H,1,19-21,26-29H2,2-11H3,(H,41,43)/t30-,31-,32+,33-/m0/s1.
What are the key properties of tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate?
tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate has a molecular weight of 679.03 g/mol, XLogP of 8.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,6S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 146167055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).