[tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate

C38H68N2O4Si2 — CID 57247130

IUPAC[tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1CC(CC(Cc1ccccc1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68N2O4Si2/c1-36(2,3)39-34(41)33-25-29-21-17-18-22-30(29)26-40(33)27-32(43-45(10,11)37(4,5)6)24-31(23-28-19-15-14-16-20-28)35(42)44-46(12,13)38(7,8)9/h14-16,19-20,29-33H,17-18,21-27H2,1-13H3,(H,39,41)/t29-,30+,31?,32?,33+/m1/s1
InChIKeyYVQHOYWVSJWOST-VFAOVOSDSA-N
MW673.14 g/mol
LogP8.97
Rot. Bonds11

About [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate

[tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate (PubChem CID 57247130) has the molecular formula C38H68N2O4Si2 and a molecular weight of 673.14 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate
PubChem CID57247130
Molecular FormulaC38H68N2O4Si2
Molecular Weight673.14 g/mol
Exact Mass672.47
IUPAC Name[tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1CC(CC(Cc1ccccc1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68N2O4Si2/c1-36(2,3)39-34(41)33-25-29-21-17-18-22-30(29)26-40(33)27-32(43-45(10,11)37(4,5)6)24-31(23-28-19-15-14-16-20-28)35(42)44-46(12,13)38(7,8)9/h14-16,19-20,29-33H,17-18,21-27H2,1-13H3,(H,39,41)/t29-,30+,31?,32?,33+/m1/s1
InChIKeyYVQHOYWVSJWOST-VFAOVOSDSA-N
XLogP8.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.14
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate (CID 57247130) is [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate is CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1CC(CC(Cc1ccccc1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
The InChIKey is YVQHOYWVSJWOST-VFAOVOSDSA-N. The full InChI is InChI=1S/C38H68N2O4Si2/c1-36(2,3)39-34(41)33-25-29-21-17-18-22-30(29)26-40(33)27-32(43-45(10,11)37(4,5)6)24-31(23-28-19-15-14-16-20-28)35(42)44-46(12,13)38(7,8)9/h14-16,19-20,29-33H,17-18,21-27H2,1-13H3,(H,39,41)/t29-,30+,31?,32?,33+/m1/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
[tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate has a molecular weight of 673.14 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 5-[(3S,4aR,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypentanoate is sourced from PubChem (CID 57247130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).