tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate

C39H51N7O6 — CID 140875092

About tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate (PubChem CID 140875092) has the molecular formula C39H51N7O6 and a molecular weight of 713.88 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 140875092
• Molecular Formula: C39H51N7O6
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.39
• IUPAC Name: tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]N=c1n(CCCCOc2ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc2)c2ccccc2n1CCCCOc1ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H51N7O6/c1-38(2,3)51-36(47)43-33(40)27-15-19-29(20-16-27)49-25-11-9-23-45-31-13-7-8-14-32(31)46(35(45)42)24-10-12-26-50-30-21-17-28(18-22-30)34(41)44-37(48)52-39(4,5)6/h7-8,13-22,42H,9-12,23-26H2,1-6H3,(H2,40,43,47)(H2,41,44,48)
• InChIKey: XULOCPKQAORHHV-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 176.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate (CID 140875092) is tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate is [H]N=c1n(CCCCOc2ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc2)c2ccccc2n1CCCCOc1ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

The InChIKey is XULOCPKQAORHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O6/c1-38(2,3)51-36(47)43-33(40)27-15-19-29(20-16-27)49-25-11-9-23-45-31-13-7-8-14-32(31)46(35(45)42)24-10-12-26-50-30-21-17-28(18-22-30)34(41)44-37(48)52-39(4,5)6/h7-8,13-22,42H,9-12,23-26H2,1-6H3,(H2,40,43,47)(H2,41,44,48).

What are the key properties of tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate has a molecular weight of 713.88 g/mol, XLogP of 7.34, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 140875092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).