ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate

C47H58N12O5 — CID 131986581

About ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate

ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 131986581) has the molecular formula C47H58N12O5 and a molecular weight of 871.06 g/mol. Its IUPAC name is ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
• PubChem CID: 131986581
• Molecular Formula: C47H58N12O5
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.47
• IUPAC Name: ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
• SMILES: CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c(C)nn1CC
• InChI: InChI=1S/C47H58N12O5/c1-7-58-42(45(62)64-8-2)35(31(4)54-58)15-10-9-11-26-59-40(27-30(3)53-59)44(61)52-47-51-41-38(55(5)29-32-18-21-34(63-6)22-19-32)16-14-17-39(41)57(47)25-13-12-24-56-37-23-20-33(43(48)60)28-36(37)50-46(56)49/h14,16-23,27-28H,7-13,15,24-26,29H2,1-6H3,(H2,48,60)(H2,49,50)(H,51,52,61)
• InChIKey: IWKWQRSWNQLWML-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 208.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?

The IUPAC name of ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (CID 131986581) is ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?

The canonical SMILES for ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c(C)nn1CC.

What is the InChIKey of ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?

The InChIKey is IWKWQRSWNQLWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N12O5/c1-7-58-42(45(62)64-8-2)35(31(4)54-58)15-10-9-11-26-59-40(27-30(3)53-59)44(61)52-47-51-41-38(55(5)29-32-18-21-34(63-6)22-19-32)16-14-17-39(41)57(47)25-13-12-24-56-37-23-20-33(43(48)60)28-36(37)50-46(56)49/h14,16-23,27-28H,7-13,15,24-26,29H2,1-6H3,(H2,48,60)(H2,49,50)(H,51,52,61).

What are the key properties of ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?

ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 871.06 g/mol, XLogP of 7.06, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 131986581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).