tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C48H83NO10Si — CID 90060104

About tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 90060104) has the molecular formula C48H83NO10Si and a molecular weight of 862.27 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• PubChem CID: 90060104
• Molecular Formula: C48H83NO10Si
• Molecular Weight: 862.27 g/mol
• Exact Mass: 861.58
• IUPAC Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• SMILES: CCCCCCCC1(CCCCCC/C=C/C(C(=O)N[C@@H](Cc2ccc(OCCCC)cc2)C(=O)OC)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1
• InChI: InChI=1S/C48H83NO10Si/c1-12-14-16-20-23-30-47(56-35-36-57-47)31-24-21-18-17-19-22-25-40(48(53,44(52)59-45(3,4)5)32-34-58-60(10,11)46(6,7)8)42(50)49-41(43(51)54-9)37-38-26-28-39(29-27-38)55-33-15-13-2/h22,25-29,40-41,53H,12-21,23-24,30-37H2,1-11H3,(H,49,50)/b25-22+/t40?,41-,48-/m0/s1
• InChIKey: KYVGEYPSOQUZRS-RPEIFHDOSA-N
• XLogP: 10.17
• TPSA: 138.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.27
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 90060104) is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

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

The canonical SMILES for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CCCCCCCC1(CCCCCC/C=C/C(C(=O)N[C@@H](Cc2ccc(OCCCC)cc2)C(=O)OC)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1.

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

The InChIKey is KYVGEYPSOQUZRS-RPEIFHDOSA-N. The full InChI is InChI=1S/C48H83NO10Si/c1-12-14-16-20-23-30-47(56-35-36-57-47)31-24-21-18-17-19-22-25-40(48(53,44(52)59-45(3,4)5)32-34-58-60(10,11)46(6,7)8)42(50)49-41(43(51)54-9)37-38-26-28-39(29-27-38)55-33-15-13-2/h22,25-29,40-41,53H,12-21,23-24,30-37H2,1-11H3,(H,49,50)/b25-22+/t40?,41-,48-/m0/s1.

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

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 862.27 g/mol, XLogP of 10.17, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 90060104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).