tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate

C35H66N8O6 — CID 134554238

About tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate

tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate (PubChem CID 134554238) has the molecular formula C35H66N8O6 and a molecular weight of 694.96 g/mol. Its IUPAC name is tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate
• PubChem CID: 134554238
• Molecular Formula: C35H66N8O6
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.51
• IUPAC Name: tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate
• SMILES: [H]/N=C1\N(CCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCN1CCCCCCC/N=C(\C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H66N8O6/c1-27(39-30(44)47-33(2,3)4)37-21-17-13-11-15-19-23-42-25-26-43(28(42)36)24-20-16-12-14-18-22-38-29(40-31(45)48-34(5,6)7)41-32(46)49-35(8,9)10/h36H,11-26H2,1-10H3,(H,37,39,44)(H2,38,40,41,45,46)/b36-28-
• InChIKey: LHDYBXKQIZTTSP-DKJXEYTPSA-N
• XLogP: 6.79
• TPSA: 170.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate (CID 134554238) is tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate is [H]/N=C1\N(CCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCN1CCCCCCC/N=C(\C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate?

The InChIKey is LHDYBXKQIZTTSP-DKJXEYTPSA-N. The full InChI is InChI=1S/C35H66N8O6/c1-27(39-30(44)47-33(2,3)4)37-21-17-13-11-15-19-23-42-25-26-43(28(42)36)24-20-16-12-14-18-22-38-29(40-31(45)48-34(5,6)7)41-32(46)49-35(8,9)10/h36H,11-26H2,1-10H3,(H,37,39,44)(H2,38,40,41,45,46)/b36-28-.

What are the key properties of tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate?

tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate has a molecular weight of 694.96 g/mol, XLogP of 6.79, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[7-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-iminoimidazolidin-1-yl]heptyl]-C-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 134554238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).