tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate

C40H51N7O7 — CID 70241514

About tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate

tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate (PubChem CID 70241514) has the molecular formula C40H51N7O7 and a molecular weight of 741.89 g/mol. Its IUPAC name is tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate
• PubChem CID: 70241514
• Molecular Formula: C40H51N7O7
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.38
• IUPAC Name: tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1nc(C(=O)OC(C)(C)C)n2CN
• InChI: InChI=1S/C40H51N7O7/c1-26-14-17-30(33(23-26)53-22-9-8-13-34(48)46-20-18-44(5)19-21-46)45(6)38(50)27-15-16-29(32(24-27)52-7)42-37(49)28-11-10-12-31-35(28)43-36(47(31)25-41)39(51)54-40(2,3)4/h10-12,14-17,23-24H,8-9,13,18-22,25,41H2,1-7H3,(H,42,49)
• InChIKey: FNUJGJGPEOJMSR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 161.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate?

The IUPAC name of tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate (CID 70241514) is tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate.

What is the SMILES notation for tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate?

The canonical SMILES for tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1nc(C(=O)OC(C)(C)C)n2CN.

What is the InChIKey of tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate?

The InChIKey is FNUJGJGPEOJMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O7/c1-26-14-17-30(33(23-26)53-22-9-8-13-34(48)46-20-18-44(5)19-21-46)45(6)38(50)27-15-16-29(32(24-27)52-7)42-37(49)28-11-10-12-31-35(28)43-36(47(31)25-41)39(51)54-40(2,3)4/h10-12,14-17,23-24H,8-9,13,18-22,25,41H2,1-7H3,(H,42,49).

What are the key properties of tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate?

tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate has a molecular weight of 741.89 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(aminomethyl)-4-[[2-methoxy-4-[methyl-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-5-oxopentoxy]phenyl]carbamoyl]phenyl]carbamoyl]benzimidazole-2-carboxylate is sourced from PubChem (CID 70241514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).