tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate

C34H49N3O4Si — CID 11758159

About tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 11758159) has the molecular formula C34H49N3O4Si and a molecular weight of 591.87 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 11758159
• Molecular Formula: C34H49N3O4Si
• Molecular Weight: 591.87 g/mol
• Exact Mass: 591.35
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1
• InChI: InChI=1S/C34H49N3O4Si/c1-24(38)29-23-35-31(36-29)27(20-25-16-12-10-13-17-25)22-30(41-42(8,9)34(5,6)7)28(21-26-18-14-11-15-19-26)37-32(39)40-33(2,3)4/h10-19,23,27-28,30H,20-22H2,1-9H3,(H,35,36)(H,37,39)/t27-,28+,30+/m1/s1
• InChIKey: HMPHQAPLVSGYPN-UNRZKBSHSA-N
• XLogP: 7.86
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate (CID 11758159) is tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate is CC(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is HMPHQAPLVSGYPN-UNRZKBSHSA-N. The full InChI is InChI=1S/C34H49N3O4Si/c1-24(38)29-23-35-31(36-29)27(20-25-16-12-10-13-17-25)22-30(41-42(8,9)34(5,6)7)28(21-26-18-14-11-15-19-26)37-32(39)40-33(2,3)4/h10-19,23,27-28,30H,20-22H2,1-9H3,(H,35,36)(H,37,39)/t27-,28+,30+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 591.87 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 11758159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).