tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate

C36H61N7O7 — CID 163441160

About tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate (PubChem CID 163441160) has the molecular formula C36H61N7O7 and a molecular weight of 703.93 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 163441160
• Molecular Formula: C36H61N7O7
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.46
• IUPAC Name: tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCN2CCN(CCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C36H61N7O7/c1-34(2,3)48-31(44)39-29(37)27-15-17-28(18-16-27)47-26-14-21-43-24-22-42(23-25-43)20-13-11-10-12-19-38-30(40-32(45)49-35(4,5)6)41-33(46)50-36(7,8)9/h15-18H,10-14,19-26H2,1-9H3,(H2,37,39,44)(H2,38,40,41,45,46)
• InChIKey: AYRGIOVSCPKHDI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 166.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate (CID 163441160) is tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCN2CCN(CCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate?

The InChIKey is AYRGIOVSCPKHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N7O7/c1-34(2,3)48-31(44)39-29(37)27-15-17-28(18-16-27)47-26-14-21-43-24-22-42(23-25-43)20-13-11-10-12-19-38-30(40-32(45)49-35(4,5)6)41-33(46)50-36(7,8)9/h15-18H,10-14,19-26H2,1-9H3,(H2,37,39,44)(H2,38,40,41,45,46).

What are the key properties of tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate?

tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate has a molecular weight of 703.93 g/mol, XLogP of 5.89, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 163441160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).