tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate

C35H60N6O7 — CID 144860217

About tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate

tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate (PubChem CID 144860217) has the molecular formula C35H60N6O7 and a molecular weight of 676.90 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 144860217
• Molecular Formula: C35H60N6O7
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.45
• IUPAC Name: tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(OCCCCNCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C35H60N6O7/c1-33(2,3)46-30(42)39-28(36)26-19-18-20-27(25-26)45-24-17-16-22-37-21-14-12-10-11-13-15-23-38-29(40-31(43)47-34(4,5)6)41-32(44)48-35(7,8)9/h18-20,25,37H,10-17,21-24H2,1-9H3,(H2,36,39,42)(H2,38,40,41,43,44)
• InChIKey: JEZGPBKBXIGHJL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 172.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate (CID 144860217) is tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(OCCCCNCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate?

The InChIKey is JEZGPBKBXIGHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N6O7/c1-33(2,3)46-30(42)39-28(36)26-19-18-20-27(25-26)45-24-17-16-22-37-21-14-12-10-11-13-15-23-38-29(40-31(43)47-34(4,5)6)41-32(44)48-35(7,8)9/h18-20,25,37H,10-17,21-24H2,1-9H3,(H2,36,39,42)(H2,38,40,41,43,44).

What are the key properties of tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate?

tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate has a molecular weight of 676.90 g/mol, XLogP of 7.03, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 144860217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).