[(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate

C54H73N2O11PSi — CID 10056796

About [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate

[(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate (PubChem CID 10056796) has the molecular formula C54H73N2O11PSi and a molecular weight of 985.24 g/mol. Its IUPAC name is [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate.

Molecular Properties

• Compound Name: [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate
• PubChem CID: 10056796
• Molecular Formula: C54H73N2O11PSi
• Molecular Weight: 985.24 g/mol
• Exact Mass: 984.47
• IUPAC Name: [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate
• SMILES: CCOP(=O)(CC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)O[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)/C=C/c1ccccc1)OCC
• InChI: InChI=1S/C54H73N2O11PSi/c1-10-63-68(61,64-11-2)39-50(57)56-47(38-43-29-31-44(62-9)32-30-43)52(59)55-35-33-51(58)66-49(37-40(3)4)53(60)67-48(41(5)27-28-42-21-15-12-16-22-42)34-36-65-69(54(6,7)8,45-23-17-13-18-24-45)46-25-19-14-20-26-46/h12-32,40-41,47-49H,10-11,33-39H2,1-9H3,(H,55,59)(H,56,57)/b28-27+/t41-,47-,48+,49+/m1/s1
• InChIKey: DRIIJOZKCQKWFA-GVTMJGHQSA-N
• XLogP: 8.68
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.24
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate?

The IUPAC name of [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate (CID 10056796) is [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate.

What is the SMILES notation for [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate?

The canonical SMILES for [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate is CCOP(=O)(CC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)O[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)/C=C/c1ccccc1)OCC.

What is the InChIKey of [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate?

The InChIKey is DRIIJOZKCQKWFA-GVTMJGHQSA-N. The full InChI is InChI=1S/C54H73N2O11PSi/c1-10-63-68(61,64-11-2)39-50(57)56-47(38-43-29-31-44(62-9)32-30-43)52(59)55-35-33-51(58)66-49(37-40(3)4)53(60)67-48(41(5)27-28-42-21-15-12-16-22-42)34-36-65-69(54(6,7)8,45-23-17-13-18-24-45)46-25-19-14-20-26-46/h12-32,40-41,47-49H,10-11,33-39H2,1-9H3,(H,55,59)(H,56,57)/b28-27+/t41-,47-,48+,49+/m1/s1.

What are the key properties of [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate?

[(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate has a molecular weight of 985.24 g/mol, XLogP of 8.68, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate is sourced from PubChem (CID 10056796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).