tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate

C30H44N6O6 — CID 155097483

About tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate (PubChem CID 155097483) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 155097483
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate
• SMILES: CCOCc1nc2c(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C30H44N6O6/c1-8-41-17-23-34-24-25(36(23)18-30(6,7)40)20-13-9-10-14-21(20)33-26(24)35-27(38)22(32-19(2)37)15-11-12-16-31-28(39)42-29(3,4)5/h9-10,13-14,22,40H,8,11-12,15-18H2,1-7H3,(H,31,39)(H,32,37)(H,33,35,38)/t22-/m0/s1
• InChIKey: YEAYHIKZQYTGBY-QFIPXVFZSA-N
• XLogP: 4.03
• TPSA: 156.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate (CID 155097483) is tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate is CCOCc1nc2c(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is YEAYHIKZQYTGBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-8-41-17-23-34-24-25(36(23)18-30(6,7)40)20-13-9-10-14-21(20)33-26(24)35-27(38)22(32-19(2)37)15-11-12-16-31-28(39)42-29(3,4)5/h9-10,13-14,22,40H,8,11-12,15-18H2,1-7H3,(H,31,39)(H,32,37)(H,33,35,38)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 584.72 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 155097483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).