(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen

C49H72N10O8 — CID 160870070

About (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen

(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen (PubChem CID 160870070) has the molecular formula C49H72N10O8 and a molecular weight of 929.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
• PubChem CID: 160870070
• Molecular Formula: C49H72N10O8
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.55
• IUPAC Name: (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
• SMILES: CCOCc1nc2c(NC(=O)[C@@H](N)C(C)C)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc3ccccc3c2n1CC(C)(C)O.[H][H]
• InChI: InChI=1S/C27H39N5O5.C22H31N5O3.H2/c1-9-36-14-19-29-21-22(32(19)15-27(7,8)35)17-12-10-11-13-18(17)28-23(21)31-24(33)20(16(2)3)30-25(34)37-26(4,5)6;1-6-30-11-16-25-18-19(27(16)12-22(4,5)29)14-9-7-8-10-15(14)24-20(18)26-21(28)17(23)13(2)3;/h10-13,16,20,35H,9,14-15H2,1-8H3,(H,30,34)(H,28,31,33);7-10,13,17,29H,6,11-12,23H2,1-5H3,(H,24,26,28);1H/t20-;17-;/m00./s1
• InChIKey: SLQICOUUVKASEH-HEYCDYQBSA-N
• XLogP: 7.44
• TPSA: 242.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

The IUPAC name of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen (CID 160870070) is (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen.

What is the SMILES notation for (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

The canonical SMILES for (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen is CCOCc1nc2c(NC(=O)[C@@H](N)C(C)C)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc3ccccc3c2n1CC(C)(C)O.[H][H].

What is the InChIKey of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

The InChIKey is SLQICOUUVKASEH-HEYCDYQBSA-N. The full InChI is InChI=1S/C27H39N5O5.C22H31N5O3.H2/c1-9-36-14-19-29-21-22(32(19)15-27(7,8)35)17-12-10-11-13-18(17)28-23(21)31-24(33)20(16(2)3)30-25(34)37-26(4,5)6;1-6-30-11-16-25-18-19(27(16)12-22(4,5)29)14-9-7-8-10-15(14)24-20(18)26-21(28)17(23)13(2)3;/h10-13,16,20,35H,9,14-15H2,1-8H3,(H,30,34)(H,28,31,33);7-10,13,17,29H,6,11-12,23H2,1-5H3,(H,24,26,28);1H/t20-;17-;/m00./s1.

What are the key properties of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen has a molecular weight of 929.18 g/mol, XLogP of 7.44, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 160870070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).