(2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide

C106H152N20O18 — CID 158312187

About (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide

(2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide (PubChem CID 158312187) has the molecular formula C106H152N20O18 and a molecular weight of 1994.50 g/mol. Its IUPAC name is (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide
• PubChem CID: 158312187
• Molecular Formula: C106H152N20O18
• Molecular Weight: 1994.50 g/mol
• Exact Mass: 1993.16
• IUPAC Name: (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide
• SMILES: CCCn1c(COCC)nc2c(NC[C@@H](NC(=O)COCCOCC(COCCOCC(=O)N[C@H](C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)C(C)C)(COCCOCC(=O)N[C@H](CNc3nc4ccccc4c4c3nc(COCC)n4CCC)C(C)C)COCCOCC(=O)N[C@H](CNc3nc4ccccc4c4c3nc(COCC)n4CCC)C(C)C)C(C)C)nc3ccccc3c21
• InChI: InChI=1S/C106H152N20O18/c1-18-41-123-83(55-133-21-4)117-92-96(123)72-33-25-29-37-76(72)113-100(92)107-52-80(68(8)9)110-87(127)59-137-44-48-141-64-106(65-142-49-45-138-60-88(128)111-81(69(10)11)53-108-101-93-97(73-34-26-30-38-77(73)114-101)124(42-19-2)84(118-93)56-134-22-5,66-143-50-46-139-61-89(129)112-82(70(12)13)54-109-102-94-98(74-35-27-31-39-78(74)115-102)125(43-20-3)85(119-94)57-135-23-6)67-144-51-47-140-62-90(130)121-91(71(14)15)104(131)122-103-95-99(75-36-28-32-40-79(75)116-103)126(63-105(16,17)132)86(120-95)58-136-24-7/h25-40,68-71,80-82,91,132H,18-24,41-67H2,1-17H3,(H,107,113)(H,108,114)(H,109,115)(H,110,127)(H,111,128)(H,112,129)(H,121,130)(H,116,122,131)/t80-,81-,82-,91+/m1/s1
• InChIKey: GNUUDAPYTVSSNM-WMKKOZIPSA-N
• XLogP: 13.38
• TPSA: 435.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 67
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.50
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide (CID 158312187) is (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide is CCCn1c(COCC)nc2c(NC[C@@H](NC(=O)COCCOCC(COCCOCC(=O)N[C@H](C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)C(C)C)(COCCOCC(=O)N[C@H](CNc3nc4ccccc4c4c3nc(COCC)n4CCC)C(C)C)COCCOCC(=O)N[C@H](CNc3nc4ccccc4c4c3nc(COCC)n4CCC)C(C)C)C(C)C)nc3ccccc3c21.

What is the InChIKey of (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide?

The InChIKey is GNUUDAPYTVSSNM-WMKKOZIPSA-N. The full InChI is InChI=1S/C106H152N20O18/c1-18-41-123-83(55-133-21-4)117-92-96(123)72-33-25-29-37-76(72)113-100(92)107-52-80(68(8)9)110-87(127)59-137-44-48-141-64-106(65-142-49-45-138-60-88(128)111-81(69(10)11)53-108-101-93-97(73-34-26-30-38-77(73)114-101)124(42-19-2)84(118-93)56-134-22-5,66-143-50-46-139-61-89(129)112-82(70(12)13)54-109-102-94-98(74-35-27-31-39-78(74)115-102)125(43-20-3)85(119-94)57-135-23-6)67-144-51-47-140-62-90(130)121-91(71(14)15)104(131)122-103-95-99(75-36-28-32-40-79(75)116-103)126(63-105(16,17)132)86(120-95)58-136-24-7/h25-40,68-71,80-82,91,132H,18-24,41-67H2,1-17H3,(H,107,113)(H,108,114)(H,109,115)(H,110,127)(H,111,128)(H,112,129)(H,121,130)(H,116,122,131)/t80-,81-,82-,91+/m1/s1.

What are the key properties of (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide?

(2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide has a molecular weight of 1994.50 g/mol, XLogP of 13.38, 67 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 158312187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).