tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C32H46N6O6 — CID 171621361

About tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 171621361) has the molecular formula C32H46N6O6 and a molecular weight of 610.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 171621361
• Molecular Formula: C32H46N6O6
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.35
• IUPAC Name: tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCOCc1nc2c(NC(=O)C(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(C)C)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C32H46N6O6/c1-9-43-17-23-34-25-26(38(23)18-32(7,8)42)20-13-10-11-14-21(20)33-27(25)36-29(40)24(19(2)3)35-28(39)22-15-12-16-37(22)30(41)44-31(4,5)6/h10-11,13-14,19,22,24,42H,9,12,15-18H2,1-8H3,(H,35,39)(H,33,36,40)/t22-,24?/m0/s1
• InChIKey: FBQZUZQLSMJCNB-OWJIYDKWSA-N
• XLogP: 4.37
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 171621361) is tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCOCc1nc2c(NC(=O)C(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(C)C)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is FBQZUZQLSMJCNB-OWJIYDKWSA-N. The full InChI is InChI=1S/C32H46N6O6/c1-9-43-17-23-34-25-26(38(23)18-32(7,8)42)20-13-10-11-14-21(20)33-27(25)36-29(40)24(19(2)3)35-28(39)22-15-12-16-37(22)30(41)44-31(4,5)6/h10-11,13-14,19,22,24,42H,9,12,15-18H2,1-8H3,(H,35,39)(H,33,36,40)/t22-,24?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 610.76 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171621361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).