(2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile

C39H48N4O2Si2 — CID 134834241

IUPAC(2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile
SMILESCC(C)(C)[Si](OC[C@H](C[C@@](C)(C#N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H48N4O2Si2/c1-37(2,3)46(33-20-12-8-13-21-33,34-22-14-9-15-23-34)44-29-32(42-43-41)28-39(7,30-40)31-45-47(38(4,5)6,35-24-16-10-17-25-35)36-26-18-11-19-27-36/h8-27,32H,28-29,31H2,1-7H3/t32-,39-/m0/s1
InChIKeyDCBLGVXHXHEKHV-GSSDHLSPSA-N
MW661.01 g/mol
LogP7.74
Rot. Bonds13

About (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile

(2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile (PubChem CID 134834241) has the molecular formula C39H48N4O2Si2 and a molecular weight of 661.01 g/mol. Its IUPAC name is (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile.

Molecular Properties

Compound Name(2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile
PubChem CID134834241
Molecular FormulaC39H48N4O2Si2
Molecular Weight661.01 g/mol
Exact Mass660.33
IUPAC Name(2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile
SMILESCC(C)(C)[Si](OC[C@H](C[C@@](C)(C#N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H48N4O2Si2/c1-37(2,3)46(33-20-12-8-13-21-33,34-22-14-9-15-23-34)44-29-32(42-43-41)28-39(7,30-40)31-45-47(38(4,5)6,35-24-16-10-17-25-35)36-26-18-11-19-27-36/h8-27,32H,28-29,31H2,1-7H3/t32-,39-/m0/s1
InChIKeyDCBLGVXHXHEKHV-GSSDHLSPSA-N
XLogP7.74
TPSA91.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.01
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile?
The IUPAC name of (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile (CID 134834241) is (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile.
What is the SMILES notation for (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile?
The canonical SMILES for (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile is CC(C)(C)[Si](OC[C@H](C[C@@](C)(C#N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-])(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile?
The InChIKey is DCBLGVXHXHEKHV-GSSDHLSPSA-N. The full InChI is InChI=1S/C39H48N4O2Si2/c1-37(2,3)46(33-20-12-8-13-21-33,34-22-14-9-15-23-34)44-29-32(42-43-41)28-39(7,30-40)31-45-47(38(4,5)6,35-24-16-10-17-25-35)36-26-18-11-19-27-36/h8-27,32H,28-29,31H2,1-7H3/t32-,39-/m0/s1.
What are the key properties of (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile?
(2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile has a molecular weight of 661.01 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-azido-5-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpentanenitrile is sourced from PubChem (CID 134834241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).