1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C44H48N20O9 — CID 58944537

About 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 58944537) has the molecular formula C44H48N20O9 and a molecular weight of 1001.00 g/mol. Its IUPAC name is 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
• PubChem CID: 58944537
• Molecular Formula: C44H48N20O9
• Molecular Weight: 1001.00 g/mol
• Exact Mass: 1000.39
• IUPAC Name: 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)ON7NNc8cccnc87)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
• InChI: InChI=1S/C44H48N20O9/c1-23(65)47-31-20-61(5)38(52-31)43(71)55-33-22-63(7)37(54-33)42(70)49-25-15-29(59(3)18-25)40(68)48-24-14-28(58(2)17-24)39(67)46-13-9-11-34(66)51-32-21-62(6)36(53-32)41(69)50-26-16-30(60(4)19-26)44(72)73-64-35-27(56-57-64)10-8-12-45-35/h8,10,12,14-22,56-57H,9,11,13H2,1-7H3,(H,46,67)(H,47,65)(H,48,68)(H,49,70)(H,50,69)(H,51,66)(H,55,71)
• InChIKey: OEGKTJWISYXZLA-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 338.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.00
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?

The IUPAC name of 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 58944537) is 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?

The canonical SMILES for 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)ON7NNc8cccnc87)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1.

What is the InChIKey of 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?

The InChIKey is OEGKTJWISYXZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N20O9/c1-23(65)47-31-20-61(5)38(52-31)43(71)55-33-22-63(7)37(54-33)42(70)49-25-15-29(59(3)18-25)40(68)48-24-14-28(58(2)17-24)39(67)46-13-9-11-34(66)51-32-21-62(6)36(53-32)41(69)50-26-16-30(60(4)19-26)44(72)73-64-35-27(56-57-64)10-8-12-45-35/h8,10,12,14-22,56-57H,9,11,13H2,1-7H3,(H,46,67)(H,47,65)(H,48,68)(H,49,70)(H,50,69)(H,51,66)(H,55,71).

What are the key properties of 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?

1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 1001.00 g/mol, XLogP of 1.84, 17 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 58944537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).