tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate

C40H64N2O5Si — CID 57261199

About tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate

tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate (PubChem CID 57261199) has the molecular formula C40H64N2O5Si and a molecular weight of 681.05 g/mol. Its IUPAC name is tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate
• PubChem CID: 57261199
• Molecular Formula: C40H64N2O5Si
• Molecular Weight: 681.05 g/mol
• Exact Mass: 680.46
• IUPAC Name: tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate
• SMILES: CC=CC[C@H](C[C@H](O)[C@H](CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC
• InChI: InChI=1S/C40H64N2O5Si/c1-11-13-21-31(36(44)41-27-14-12-2)29-35(43)34(42-37(45)47-38(3,4)5)30-40(9,10)26-28-46-48(39(6,7)8,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h11,13,15-20,22-25,31,34-35,43H,12,14,21,26-30H2,1-10H3,(H,41,44)(H,42,45)/t31-,34+,35+/m1/s1
• InChIKey: INGRFBHGGPKILX-ZMAQEQNXSA-N
• XLogP: 7.51
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.05
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate (CID 57261199) is tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate is CC=CC[C@H](C[C@H](O)[C@H](CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC.

What is the InChIKey of tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate?

The InChIKey is INGRFBHGGPKILX-ZMAQEQNXSA-N. The full InChI is InChI=1S/C40H64N2O5Si/c1-11-13-21-31(36(44)41-27-14-12-2)29-35(43)34(42-37(45)47-38(3,4)5)30-40(9,10)26-28-46-48(39(6,7)8,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h11,13,15-20,22-25,31,34-35,43H,12,14,21,26-30H2,1-10H3,(H,41,44)(H,42,45)/t31-,34+,35+/m1/s1.

What are the key properties of tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate?

tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate has a molecular weight of 681.05 g/mol, XLogP of 7.51, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,6S,8R)-8-(butylcarbamoyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-3,3-dimethyldodec-10-en-5-yl]carbamate is sourced from PubChem (CID 57261199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).