ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate

C35H55NO5Si2 — CID 11215767

About ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate

ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate (PubChem CID 11215767) has the molecular formula C35H55NO5Si2 and a molecular weight of 626.00 g/mol. Its IUPAC name is ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate
• PubChem CID: 11215767
• Molecular Formula: C35H55NO5Si2
• Molecular Weight: 626.00 g/mol
• Exact Mass: 625.36
• IUPAC Name: ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H55NO5Si2/c1-13-39-33(38)26(2)24-31(27(3)25-40-42(11,12)34(5,6)7)36-32(37)28(4)41-43(35(8,9)10,29-20-16-14-17-21-29)30-22-18-15-19-23-30/h14-24,27-28,31H,13,25H2,1-12H3,(H,36,37)/b26-24+/t27-,28+,31-/m1/s1
• InChIKey: KTUBWDSBTZNZLW-BNMMBFGTSA-N
• XLogP: 6.60
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.00
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate (CID 11215767) is ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate?

The InChIKey is KTUBWDSBTZNZLW-BNMMBFGTSA-N. The full InChI is InChI=1S/C35H55NO5Si2/c1-13-39-33(38)26(2)24-31(27(3)25-40-42(11,12)34(5,6)7)36-32(37)28(4)41-43(35(8,9)10,29-20-16-14-17-21-29)30-22-18-15-19-23-30/h14-24,27-28,31H,13,25H2,1-12H3,(H,36,37)/b26-24+/t27-,28+,31-/m1/s1.

What are the key properties of ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate?

ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate has a molecular weight of 626.00 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 11215767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).