(E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid

C45H73NO10Si — CID 154438843

About (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid

(E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid (PubChem CID 154438843) has the molecular formula C45H73NO10Si and a molecular weight of 816.16 g/mol. Its IUPAC name is (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
• PubChem CID: 154438843
• Molecular Formula: C45H73NO10Si
• Molecular Weight: 816.16 g/mol
• Exact Mass: 815.50
• IUPAC Name: (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
• 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)O)C(=O)OCC)cc1
• InChI: InChI=1S/C45H73NO10Si/c1-9-12-14-18-21-28-44(54-33-34-55-44)29-22-19-16-15-17-20-23-38(45(51,42(49)50)30-32-56-57(7,8)43(4,5)6)40(47)46-39(41(48)52-11-3)35-36-24-26-37(27-25-36)53-31-13-10-2/h20,23-27,38-39,51H,9,11-12,14-19,21-22,28-35H2,1-8H3,(H,46,47)(H,49,50)/b23-20+/t38?,39-,45-/m0/s1
• InChIKey: FRISAKGIEJJDAK-ZPYUULGQSA-N
• XLogP: 8.52
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.16
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid (CID 154438843) is (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid.

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

The canonical SMILES for (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid 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)O)C(=O)OCC)cc1.

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

The InChIKey is FRISAKGIEJJDAK-ZPYUULGQSA-N. The full InChI is InChI=1S/C45H73NO10Si/c1-9-12-14-18-21-28-44(54-33-34-55-44)29-22-19-16-15-17-20-23-38(45(51,42(49)50)30-32-56-57(7,8)43(4,5)6)40(47)46-39(41(48)52-11-3)35-36-24-26-37(27-25-36)53-31-13-10-2/h20,23-27,38-39,51H,9,11-12,14-19,21-22,28-35H2,1-8H3,(H,46,47)(H,49,50)/b23-20+/t38?,39-,45-/m0/s1.

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

(E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid has a molecular weight of 816.16 g/mol, XLogP of 8.52, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid is sourced from PubChem (CID 154438843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).