tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate

C51H91N3O20 — CID 58546125

About tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate

tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate (PubChem CID 58546125) has the molecular formula C51H91N3O20 and a molecular weight of 1066.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate
• PubChem CID: 58546125
• Molecular Formula: C51H91N3O20
• Molecular Weight: 1066.29 g/mol
• Exact Mass: 1065.62
• IUPAC Name: tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate
• SMILES: CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C51H91N3O20/c1-50(2,3)73-42-44(53-49(60)74-51(4,5)6)45(56)11-9-7-8-10-43(55)15-18-61-20-22-63-24-26-65-28-30-67-32-34-69-36-38-71-40-41-72-39-37-70-35-33-68-31-29-66-27-25-64-23-21-62-19-16-52-46(57)14-17-54-47(58)12-13-48(54)59/h12-13,44H,7-11,14-42H2,1-6H3,(H,52,57)(H,53,60)/t44-/m0/s1
• InChIKey: OHIBCIUVPPLQRX-SJARJILFSA-N
• XLogP: 2.80
• TPSA: 258.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.29
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate (CID 58546125) is tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate is CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate?

The InChIKey is OHIBCIUVPPLQRX-SJARJILFSA-N. The full InChI is InChI=1S/C51H91N3O20/c1-50(2,3)73-42-44(53-49(60)74-51(4,5)6)45(56)11-9-7-8-10-43(55)15-18-61-20-22-63-24-26-65-28-30-67-32-34-69-36-38-71-40-41-72-39-37-70-35-33-68-31-29-66-27-25-64-23-21-62-19-16-52-46(57)14-17-54-47(58)12-13-48(54)59/h12-13,44H,7-11,14-42H2,1-6H3,(H,52,57)(H,53,60)/t44-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate?

tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate has a molecular weight of 1066.29 g/mol, XLogP of 2.80, 52 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-11-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2-methylpropan-2-yl)oxy]-3,9-dioxoundecan-2-yl]carbamate is sourced from PubChem (CID 58546125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).