[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate

C48H68N6O10 — CID 176656401

About [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate

[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate (PubChem CID 176656401) has the molecular formula C48H68N6O10 and a molecular weight of 889.10 g/mol. Its IUPAC name is [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
• PubChem CID: 176656401
• Molecular Formula: C48H68N6O10
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.50
• IUPAC Name: [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
• SMILES: CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4cccc(CNC(=O)CNC(=O)OC(C)(C)C)c4)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H68N6O10/c1-16-17-21-35-52-37-38(53(35)29-48(14,15)64-43(59)63-47(11,12)13)33-23-22-31(24-30-19-18-20-32(25-30)27-49-36(55)28-50-40(56)60-44(2,3)4)26-34(33)51-39(37)54(41(57)61-45(5,6)7)42(58)62-46(8,9)10/h18-20,22-23,25-26H,16-17,21,24,27-29H2,1-15H3,(H,49,55)(H,50,56)
• InChIKey: ZPMGCGHWISFZLK-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 189.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.10
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The IUPAC name of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate (CID 176656401) is [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate.

What is the SMILES notation for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The canonical SMILES for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate is CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4cccc(CNC(=O)CNC(=O)OC(C)(C)C)c4)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C.

What is the InChIKey of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The InChIKey is ZPMGCGHWISFZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N6O10/c1-16-17-21-35-52-37-38(53(35)29-48(14,15)64-43(59)63-47(11,12)13)33-23-22-31(24-30-19-18-20-32(25-30)27-49-36(55)28-50-40(56)60-44(2,3)4)26-34(33)51-39(37)54(41(57)61-45(5,6)7)42(58)62-46(8,9)10/h18-20,22-23,25-26H,16-17,21,24,27-29H2,1-15H3,(H,49,55)(H,50,56).

What are the key properties of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate has a molecular weight of 889.10 g/mol, XLogP of 10.07, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 176656401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).