tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate

C38H53NO4Si — CID 70062595

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccccc1)C(=O)CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H53NO4Si/c1-37(2,3)42-36(41)39-33(27-31-22-16-11-17-23-31)35(43-44(7,8)38(4,5)6)28-32(26-30-20-14-10-15-21-30)34(40)25-24-29-18-12-9-13-19-29/h9-23,32-33,35H,24-28H2,1-8H3,(H,39,41)/t32-,33+,35+/m1/s1
InChIKeyALWBQQMVZHAMJA-QDHDVKAFSA-N
MW615.93 g/mol
LogP8.96
Rot. Bonds14

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate (PubChem CID 70062595) has the molecular formula C38H53NO4Si and a molecular weight of 615.93 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate
PubChem CID70062595
Molecular FormulaC38H53NO4Si
Molecular Weight615.93 g/mol
Exact Mass615.37
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccccc1)C(=O)CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H53NO4Si/c1-37(2,3)42-36(41)39-33(27-31-22-16-11-17-23-31)35(43-44(7,8)38(4,5)6)28-32(26-30-20-14-10-15-21-30)34(40)25-24-29-18-12-9-13-19-29/h9-23,32-33,35H,24-28H2,1-8H3,(H,39,41)/t32-,33+,35+/m1/s1
InChIKeyALWBQQMVZHAMJA-QDHDVKAFSA-N
XLogP8.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.93
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate (CID 70062595) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccccc1)C(=O)CCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate?
The InChIKey is ALWBQQMVZHAMJA-QDHDVKAFSA-N. The full InChI is InChI=1S/C38H53NO4Si/c1-37(2,3)42-36(41)39-33(27-31-22-16-11-17-23-31)35(43-44(7,8)38(4,5)6)28-32(26-30-20-14-10-15-21-30)34(40)25-24-29-18-12-9-13-19-29/h9-23,32-33,35H,24-28H2,1-8H3,(H,39,41)/t32-,33+,35+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate has a molecular weight of 615.93 g/mol, XLogP of 8.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,8-diphenyloctan-2-yl]carbamate is sourced from PubChem (CID 70062595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).