N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C79H99N21O17 — CID 170777384

About N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 170777384) has the molecular formula C79H99N21O17 and a molecular weight of 1614.79 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 170777384
• Molecular Formula: C79H99N21O17
• Molecular Weight: 1614.79 g/mol
• Exact Mass: 1613.75
• IUPAC Name: N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• SMILES: Cc1cccc([C@H](C)n2cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)c3ncc(-c4c(C)noc4C)cc32)n1
• InChI: InChI=1S/C79H99N21O17/c1-50-11-10-12-60(87-50)52(3)100-47-59(70-61(100)41-56(44-86-70)69-51(2)94-117-53(69)4)54-13-15-55(16-14-54)74(104)85-25-28-111-30-32-113-34-36-115-38-40-116-39-37-114-35-33-112-31-29-110-27-24-80-66(101)17-20-84-77(107)72-92-64(48-98(72)8)90-67(102)18-21-83-76(106)63-43-58(46-97(63)7)89-79(109)73-93-65(49-99(73)9)91-68(103)19-22-82-75(105)62-42-57(45-96(62)6)88-78(108)71-81-23-26-95(71)5/h10-16,23,26,41-49,52H,17-22,24-25,27-40H2,1-9H3,(H,80,101)(H,82,105)(H,83,106)(H,84,107)(H,85,104)(H,88,108)(H,89,109)(H,90,102)(H,91,103)/t52-/m0/s1
• InChIKey: WAAXUPMLSUYPPE-MPLRIKRWSA-N
• XLogP: 4.97
• TPSA: 446.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.79
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 170777384) is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is Cc1cccc([C@H](C)n2cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)c3ncc(-c4c(C)noc4C)cc32)n1.

What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is WAAXUPMLSUYPPE-MPLRIKRWSA-N. The full InChI is InChI=1S/C79H99N21O17/c1-50-11-10-12-60(87-50)52(3)100-47-59(70-61(100)41-56(44-86-70)69-51(2)94-117-53(69)4)54-13-15-55(16-14-54)74(104)85-25-28-111-30-32-113-34-36-115-38-40-116-39-37-114-35-33-112-31-29-110-27-24-80-66(101)17-20-84-77(107)72-92-64(48-98(72)8)90-67(102)18-21-83-76(106)63-43-58(46-97(63)7)89-79(109)73-93-65(49-99(73)9)91-68(103)19-22-82-75(105)62-42-57(45-96(62)6)88-78(108)71-81-23-26-95(71)5/h10-16,23,26,41-49,52H,17-22,24-25,27-40H2,1-9H3,(H,80,101)(H,82,105)(H,83,106)(H,84,107)(H,85,104)(H,88,108)(H,89,109)(H,90,102)(H,91,103)/t52-/m0/s1.

What are the key properties of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1614.79 g/mol, XLogP of 4.97, 47 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 170777384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).