[4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium

C87H96N7O27+ — CID 174234478

About [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium

[4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium (PubChem CID 174234478) has the molecular formula C87H96N7O27+ and a molecular weight of 1671.75 g/mol. Its IUPAC name is [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
• PubChem CID: 174234478
• Molecular Formula: C87H96N7O27+
• Molecular Weight: 1671.75 g/mol
• Exact Mass: 1670.63
• IUPAC Name: [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
• SMILES: CCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(NC(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C87H95N7O27/c1-13-14-23-72-91-74-75(65-34-31-59(83(104)107-12)39-67(65)90-82(74)92-87(106)110-43-57-28-32-60(33-29-57)118-84-80(116-53(8)101)78(114-51(6)99)76(112-49(4)97)70(120-84)45-108-47(2)95)93(72)40-55-24-26-56(27-25-55)41-94(10,11)42-58-30-35-69(119-85-81(117-54(9)102)79(115-52(7)100)77(113-50(5)98)71(121-85)46-109-48(3)96)68(38-58)89-73(103)36-37-88-86(105)111-44-66-63-21-17-15-19-61(63)62-20-16-18-22-64(62)66/h15-22,24-35,38-39,66,70-71,76-81,84-85H,13-14,23,36-37,40-46H2,1-12H3,(H2-,88,89,90,92,103,105,106)/p+1/t70-,71-,76-,77-,78+,79+,80+,81+,84+,85+/m1/s1
• InChIKey: QUOFBAYVPIHCJT-CQBWPELVSA-O
• XLogP: 10.08
• TPSA: 410.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.75
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium (CID 174234478) is [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium.

What is the SMILES notation for [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium is CCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(C[N+](C)(C)Cc2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(NC(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1.

What is the InChIKey of [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

The InChIKey is QUOFBAYVPIHCJT-CQBWPELVSA-O. The full InChI is InChI=1S/C87H95N7O27/c1-13-14-23-72-91-74-75(65-34-31-59(83(104)107-12)39-67(65)90-82(74)92-87(106)110-43-57-28-32-60(33-29-57)118-84-80(116-53(8)101)78(114-51(6)99)76(112-49(4)97)70(120-84)45-108-47(2)95)93(72)40-55-24-26-56(27-25-55)41-94(10,11)42-58-30-35-69(119-85-81(117-54(9)102)79(115-52(7)100)77(113-50(5)98)71(121-85)46-109-48(3)96)68(38-58)89-73(103)36-37-88-86(105)111-44-66-63-21-17-15-19-61(63)62-20-16-18-22-64(62)66/h15-22,24-35,38-39,66,70-71,76-81,84-85H,13-14,23,36-37,40-46H2,1-12H3,(H2-,88,89,90,92,103,105,106)/p+1/t70-,71-,76-,77-,78+,79+,80+,81+,84+,85+/m1/s1.

What are the key properties of [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium?

[4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium has a molecular weight of 1671.75 g/mol, XLogP of 10.08, 33 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium is sourced from PubChem (CID 174234478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).