N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide

C81H111N23O18 — CID 167441323

About N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide

N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide (PubChem CID 167441323) has the molecular formula C81H111N23O18 and a molecular weight of 1694.92 g/mol. Its IUPAC name is N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide
• PubChem CID: 167441323
• Molecular Formula: C81H111N23O18
• Molecular Weight: 1694.92 g/mol
• Exact Mass: 1693.85
• IUPAC Name: N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide
• SMILES: COC[C@@H](C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCC(=O)Nc6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
• InChI: InChI=1S/C81H111N23O18/c1-51(49-115-10)104-73-57-43-62(116-11)58(72-52(2)96-122-53(72)3)42-59(57)87-44-60(73)90-74(104)54-18-28-103(29-19-54)71(110)50-121-39-38-120-37-36-119-35-34-118-33-32-117-31-20-67(106)83-22-13-27-97(4)26-12-21-82-66(105)16-23-86-79(112)76-93-64(47-101(76)8)92-70(109)17-24-85-78(111)61-40-55(45-99(61)6)88-81(114)77-94-63(48-102(77)9)91-68(107)14-15-69(108)95-65-41-56(46-100(65)7)89-80(113)75-84-25-30-98(75)5/h25,30,40-48,51,54H,12-24,26-29,31-39,49-50H2,1-11H3,(H,82,105)(H,83,106)(H,85,111)(H,86,112)(H,88,114)(H,89,113)(H,91,107)(H,92,109)(H,95,108)/t51-/m1/s1
• InChIKey: XHWNBOZIQCRTSH-NLXJDERGSA-N
• XLogP: 4.51
• TPSA: 470.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 49
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.92
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide?

The IUPAC name of N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide (CID 167441323) is N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide.

What is the SMILES notation for N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide?

The canonical SMILES for N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide is COC[C@@H](C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCC(=O)Nc6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21.

What is the InChIKey of N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide?

The InChIKey is XHWNBOZIQCRTSH-NLXJDERGSA-N. The full InChI is InChI=1S/C81H111N23O18/c1-51(49-115-10)104-73-57-43-62(116-11)58(72-52(2)96-122-53(72)3)42-59(57)87-44-60(73)90-74(104)54-18-28-103(29-19-54)71(110)50-121-39-38-120-37-36-119-35-34-118-33-32-117-31-20-67(106)83-22-13-27-97(4)26-12-21-82-66(105)16-23-86-79(112)76-93-64(47-101(76)8)92-70(109)17-24-85-78(111)61-40-55(45-99(61)6)88-81(114)77-94-63(48-102(77)9)91-68(107)14-15-69(108)95-65-41-56(46-100(65)7)89-80(113)75-84-25-30-98(75)5/h25,30,40-48,51,54H,12-24,26-29,31-39,49-50H2,1-11H3,(H,82,105)(H,83,106)(H,85,111)(H,86,112)(H,88,114)(H,89,113)(H,91,107)(H,92,109)(H,95,108)/t51-/m1/s1.

What are the key properties of N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide?

N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide has a molecular weight of 1694.92 g/mol, XLogP of 4.51, 49 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[[3-[[2-[[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide is sourced from PubChem (CID 167441323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).