N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C41H40N18O2 — CID 166874866

About N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 166874866) has the molecular formula C41H40N18O2 and a molecular weight of 816.90 g/mol. Its IUPAC name is N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• PubChem CID: 166874866
• Molecular Formula: C41H40N18O2
• Molecular Weight: 816.90 g/mol
• Exact Mass: 816.36
• IUPAC Name: N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• SMILES: CCn1nc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)c(C2CC2n2cnnc2CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)n1
• InChI: InChI=1S/C41H40N18O2/c1-2-59-56-32(20-46-40(60)27-5-3-7-29(17-27)44-21-34-49-38(54-51-34)25-9-13-42-14-10-25)37(57-59)31-19-33(31)58-24-48-53-36(58)23-47-41(61)28-6-4-8-30(18-28)45-22-35-50-39(55-52-35)26-11-15-43-16-12-26/h3-18,24,31,33,44-45H,2,19-23H2,1H3,(H,46,60)(H,47,61)(H,49,51,54)(H,50,52,55)
• InChIKey: XDSQHOPZYVOIOJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 252.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.90
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The IUPAC name of N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 166874866) is N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

What is the SMILES notation for N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The canonical SMILES for N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is CCn1nc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)c(C2CC2n2cnnc2CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)n1.

What is the InChIKey of N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The InChIKey is XDSQHOPZYVOIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N18O2/c1-2-59-56-32(20-46-40(60)27-5-3-7-29(17-27)44-21-34-49-38(54-51-34)25-9-13-42-14-10-25)37(57-59)31-19-33(31)58-24-48-53-36(58)23-47-41(61)28-6-4-8-30(18-28)45-22-35-50-39(55-52-35)26-11-15-43-16-12-26/h3-18,24,31,33,44-45H,2,19-23H2,1H3,(H,46,60)(H,47,61)(H,49,51,54)(H,50,52,55).

What are the key properties of N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 816.90 g/mol, XLogP of 4.06, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 166874866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).