ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C55H53N13O7 — CID 169437892

About ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 169437892) has the molecular formula C55H53N13O7 and a molecular weight of 1008.11 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 169437892
• Molecular Formula: C55H53N13O7
• Molecular Weight: 1008.11 g/mol
• Exact Mass: 1007.42
• IUPAC Name: ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3nc(-c4ccc(NCc5nc6cc(C(=O)N(CCC(=O)OCC)c7ccccn7)ccc6n5C)cc4)[nH]c(=O)n3)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C55H53N13O7/c1-5-74-49(69)25-29-67(45-11-7-9-27-56-45)53(71)37-17-23-43-41(31-37)60-47(65(43)3)33-58-39-19-13-35(14-20-39)51-62-52(64-55(73)63-51)36-15-21-40(22-16-36)59-34-48-61-42-32-38(18-24-44(42)66(48)4)54(72)68(30-26-50(70)75-6-2)46-12-8-10-28-57-46/h7-24,27-28,31-32,58-59H,5-6,25-26,29-30,33-34H2,1-4H3,(H,62,63,64,73)
• InChIKey: RRJVCSMPRBWCBP-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 237.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.11
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 169437892) is ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3nc(-c4ccc(NCc5nc6cc(C(=O)N(CCC(=O)OCC)c7ccccn7)ccc6n5C)cc4)[nH]c(=O)n3)cc1)n2C)c1ccccn1.

What is the InChIKey of ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is RRJVCSMPRBWCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53N13O7/c1-5-74-49(69)25-29-67(45-11-7-9-27-56-45)53(71)37-17-23-43-41(31-37)60-47(65(43)3)33-58-39-19-13-35(14-20-39)51-62-52(64-55(73)63-51)36-15-21-40(22-16-36)59-34-48-61-42-32-38(18-24-44(42)66(48)4)54(72)68(30-26-50(70)75-6-2)46-12-8-10-28-57-46/h7-24,27-28,31-32,58-59H,5-6,25-26,29-30,33-34H2,1-4H3,(H,62,63,64,73).

What are the key properties of ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 1008.11 g/mol, XLogP of 7.49, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 169437892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).