ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate

C39H46N12O6 — CID 131999918

About ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate

ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate (PubChem CID 131999918) has the molecular formula C39H46N12O6 and a molecular weight of 778.88 g/mol. Its IUPAC name is ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate
• PubChem CID: 131999918
• Molecular Formula: C39H46N12O6
• Molecular Weight: 778.88 g/mol
• Exact Mass: 778.37
• IUPAC Name: ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate
• SMILES: CCOC(=O)CCCn1c(NC(=O)c2cc(C)nn2CCCCCc2c(C)nn(CC)c2C(=O)Nc2nc3ccc(C(N)=O)cc3[nH]2)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C39H46N12O6/c1-5-50-33(37(56)45-38-42-27-15-13-24(34(40)53)20-28(27)43-38)26(23(4)48-50)11-8-7-9-18-51-31(19-22(3)47-51)36(55)46-39-44-29-21-25(35(41)54)14-16-30(29)49(39)17-10-12-32(52)57-6-2/h13-16,19-21H,5-12,17-18H2,1-4H3,(H2,40,53)(H2,41,54)(H,44,46,55)(H2,42,43,45,56)
• InChIKey: PNVCMMSWWUMMMS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 252.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.88
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate?

The IUPAC name of ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate (CID 131999918) is ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate is CCOC(=O)CCCn1c(NC(=O)c2cc(C)nn2CCCCCc2c(C)nn(CC)c2C(=O)Nc2nc3ccc(C(N)=O)cc3[nH]2)nc2cc(C(N)=O)ccc21.

What is the InChIKey of ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate?

The InChIKey is PNVCMMSWWUMMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N12O6/c1-5-50-33(37(56)45-38-42-27-15-13-24(34(40)53)20-28(27)43-38)26(23(4)48-50)11-8-7-9-18-51-31(19-22(3)47-51)36(55)46-39-44-29-21-25(35(41)54)14-16-30(29)49(39)17-10-12-32(52)57-6-2/h13-16,19-21H,5-12,17-18H2,1-4H3,(H2,40,53)(H2,41,54)(H,44,46,55)(H2,42,43,45,56).

What are the key properties of ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate?

ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate has a molecular weight of 778.88 g/mol, XLogP of 4.40, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-carbamoyl-2-[[2-[5-[5-[(6-carbamoyl-1H-benzimidazol-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]butanoate is sourced from PubChem (CID 131999918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).