tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate

C40H56N8O9 — CID 146490315

About tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 146490315) has the molecular formula C40H56N8O9 and a molecular weight of 792.93 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 146490315
• Molecular Formula: C40H56N8O9
• Molecular Weight: 792.93 g/mol
• Exact Mass: 792.42
• IUPAC Name: tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate
• SMILES: CCOCc1nc2c(NC(=O)CNC(=O)OC(C)(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H56N8O9/c1-9-55-24-28-44-33-34(26-15-12-13-16-27(26)43-35(33)45-30(50)23-42-37(54)57-38(2,3)4)48(28)25-39(5,6)56-22-20-41-36(53)40(7,8)46-29(49)17-11-10-14-21-47-31(51)18-19-32(47)52/h12-13,15-16,18-19H,9-11,14,17,20-25H2,1-8H3,(H,41,53)(H,42,54)(H,46,49)(H,43,45,50)
• InChIKey: JPFNMZYEDDCWLK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 212.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate (CID 146490315) is tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate is CCOCc1nc2c(NC(=O)CNC(=O)OC(C)(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is JPFNMZYEDDCWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O9/c1-9-55-24-28-44-33-34(26-15-12-13-16-27(26)43-35(33)45-30(50)23-42-37(54)57-38(2,3)4)48(28)25-39(5,6)56-22-20-41-36(53)40(7,8)46-29(49)17-11-10-14-21-47-31(51)18-19-32(47)52/h12-13,15-16,18-19H,9-11,14,17,20-25H2,1-8H3,(H,41,53)(H,42,54)(H,46,49)(H,43,45,50).

What are the key properties of tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 792.93 g/mol, XLogP of 3.88, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 146490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).