prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate

C55H91N3O9Si — CID 11412040

About prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate

prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate (PubChem CID 11412040) has the molecular formula C55H91N3O9Si and a molecular weight of 966.43 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
• PubChem CID: 11412040
• Molecular Formula: C55H91N3O9Si
• Molecular Weight: 966.43 g/mol
• Exact Mass: 965.65
• IUPAC Name: prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
• SMILES: C=CCOC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(C)C)[C@H](C)OCc1ccccc1
• InChI: InChI=1S/C55H91N3O9Si/c1-13-15-16-17-18-19-20-21-22-23-30-35-47(67-68(11,12)55(8,9)10)41(5)50(59)42(6)51(60)57-48(40(3)4)52(61)58-49(43(7)66-38-45-33-28-25-29-34-45)53(62)56-46(54(63)65-36-14-2)39-64-37-44-31-26-24-27-32-44/h14,24-29,31-34,40-43,46-50,59H,2,13,15-23,30,35-39H2,1,3-12H3,(H,56,62)(H,57,60)(H,58,61)/t41-,42+,43-,46-,47+,48-,49-,50+/m0/s1
• InChIKey: SPUIRBVAYJSZAA-NSXGUOORSA-N
• XLogP: 10.37
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.43
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?

The IUPAC name of prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate (CID 11412040) is prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate.

What is the SMILES notation for prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?

The canonical SMILES for prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate is C=CCOC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(C)C)[C@H](C)OCc1ccccc1.

What is the InChIKey of prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?

The InChIKey is SPUIRBVAYJSZAA-NSXGUOORSA-N. The full InChI is InChI=1S/C55H91N3O9Si/c1-13-15-16-17-18-19-20-21-22-23-30-35-47(67-68(11,12)55(8,9)10)41(5)50(59)42(6)51(60)57-48(40(3)4)52(61)58-49(43(7)66-38-45-33-28-25-29-34-45)53(62)56-46(54(63)65-36-14-2)39-64-37-44-31-26-24-27-32-44/h14,24-29,31-34,40-43,46-50,59H,2,13,15-23,30,35-39H2,1,3-12H3,(H,56,62)(H,57,60)(H,58,61)/t41-,42+,43-,46-,47+,48-,49-,50+/m0/s1.

What are the key properties of prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?

prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 966.43 g/mol, XLogP of 10.37, 35 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 11412040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).