N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide

C84H102FN21O19 — CID 170563904

About N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide (PubChem CID 170563904) has the molecular formula C84H102FN21O19 and a molecular weight of 1728.87 g/mol. Its IUPAC name is N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide
• PubChem CID: 170563904
• Molecular Formula: C84H102FN21O19
• Molecular Weight: 1728.87 g/mol
• Exact Mass: 1727.76
• IUPAC Name: N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCn4cc(CNC(=O)c5nc(NC(=O)CCC(=O)Nc6cc(NC(=O)c7nc(NC(=O)CCC(=O)Nc8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)nn4)cc3)cc12
• InChI: InChI=1S/C84H102FN21O19/c1-52-39-55(85)40-53(2)75(52)125-65-16-11-54(84(3,4)116)41-61(65)63-49-105(10)83(115)74-62(63)44-64(91-74)79(111)88-56-12-14-60(15-13-56)124-38-37-123-36-35-122-34-33-121-32-31-120-30-29-119-28-27-118-26-25-117-24-23-106-48-59(98-99-106)45-87-80(112)77-94-66(50-103(77)8)92-70(107)17-19-73(110)97-69-43-58(47-102(69)7)90-82(114)78-95-67(51-104(78)9)93-71(108)18-20-72(109)96-68-42-57(46-101(68)6)89-81(113)76-86-21-22-100(76)5/h11-16,21-22,39-44,46-51,91,116H,17-20,23-38,45H2,1-10H3,(H,87,112)(H,88,111)(H,89,113)(H,90,114)(H,92,107)(H,93,108)(H,96,109)(H,97,110)
• InChIKey: DRWROIRVEALNFA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 467.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.87
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	10
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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide (CID 170563904) is N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]butanediamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCn4cc(CNC(=O)c5nc(NC(=O)CCC(=O)Nc6cc(NC(=O)c7nc(NC(=O)CCC(=O)Nc8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)nn4)cc3)cc12.

What is the InChIKey of N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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 DRWROIRVEALNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102FN21O19/c1-52-39-55(85)40-53(2)75(52)125-65-16-11-54(84(3,4)116)41-61(65)63-49-105(10)83(115)74-62(63)44-64(91-74)79(111)88-56-12-14-60(15-13-56)124-38-37-123-36-35-122-34-33-121-32-31-120-30-29-119-28-27-118-26-25-117-24-23-106-48-59(98-99-106)45-87-80(112)77-94-66(50-103(77)8)92-70(107)17-19-73(110)97-69-43-58(47-102(69)7)90-82(114)78-95-67(51-104(78)9)93-71(108)18-20-72(109)96-68-42-57(46-101(68)6)89-81(113)76-86-21-22-100(76)5/h11-16,21-22,39-44,46-51,91,116H,17-20,23-38,45H2,1-10H3,(H,87,112)(H,88,111)(H,89,113)(H,90,114)(H,92,107)(H,93,108)(H,96,109)(H,97,110).

What are the key properties of N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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 1728.87 g/mol, XLogP of 7.38, 48 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[[4-[[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-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 170563904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).