tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C53H87NO12Si — CID 140681688

About tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 140681688) has the molecular formula C53H87NO12Si and a molecular weight of 958.36 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• PubChem CID: 140681688
• Molecular Formula: C53H87NO12Si
• Molecular Weight: 958.36 g/mol
• Exact Mass: 957.60
• IUPAC Name: tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C53H87NO12Si/c1-14-16-18-22-25-32-52(62-37-38-63-52)33-26-23-20-19-21-24-27-43(53(59,48(58)66-50(6,7)8)34-36-64-67(12,13)51(9,10)11)46(56)54-44(47(57)61-40-45(55)65-49(3,4)5)39-41-28-30-42(31-29-41)60-35-17-15-2/h24,27-31,43-44,59H,14,16,18-23,25-26,32-40H2,1-13H3,(H,54,56)/b27-24+/t43?,44-,53-/m0/s1
• InChIKey: LXLJYMVZRPJXGH-OLDNSIIRSA-N
• XLogP: 10.10
• TPSA: 165.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.36
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 140681688) is tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

What is the SMILES notation for tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The canonical SMILES for tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The InChIKey is LXLJYMVZRPJXGH-OLDNSIIRSA-N. The full InChI is InChI=1S/C53H87NO12Si/c1-14-16-18-22-25-32-52(62-37-38-63-52)33-26-23-20-19-21-24-27-43(53(59,48(58)66-50(6,7)8)34-36-64-67(12,13)51(9,10)11)46(56)54-44(47(57)61-40-45(55)65-49(3,4)5)39-41-28-30-42(31-29-41)60-35-17-15-2/h24,27-31,43-44,59H,14,16,18-23,25-26,32-40H2,1-13H3,(H,54,56)/b27-24+/t43?,44-,53-/m0/s1.

What are the key properties of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 958.36 g/mol, XLogP of 10.10, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 140681688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).