tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate

C32H45N5O6 — CID 163466120

About tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 163466120) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 163466120
• Molecular Formula: C32H45N5O6
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.34
• IUPAC Name: tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: [C-]#[N+]c1ccc2ccn(Cc3nccn3CCCCC(=O)CCCOCCOCCOCCNC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C32H45N5O6/c1-32(2,3)43-31(39)35-14-19-41-21-23-42-22-20-40-18-7-9-28(38)8-5-6-15-36-17-13-34-30(36)25-37-16-12-26-10-11-27(33-4)24-29(26)37/h10-13,16-17,24H,5-9,14-15,18-23,25H2,1-3H3,(H,35,39)
• InChIKey: BSSSUBWPEYCVJY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate (CID 163466120) is tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate is [C-]#[N+]c1ccc2ccn(Cc3nccn3CCCCC(=O)CCCOCCOCCOCCNC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is BSSSUBWPEYCVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-32(2,3)43-31(39)35-14-19-41-21-23-42-22-20-40-18-7-9-28(38)8-5-6-15-36-17-13-34-30(36)25-37-16-12-26-10-11-27(33-4)24-29(26)37/h10-13,16-17,24H,5-9,14-15,18-23,25H2,1-3H3,(H,35,39).

What are the key properties of tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 5.53, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[8-[2-[(6-isocyanoindol-1-yl)methyl]imidazol-1-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 163466120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).