tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C29H48N6O6 — CID 118151631

About tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 118151631) has the molecular formula C29H48N6O6 and a molecular weight of 576.74 g/mol. Its IUPAC name is tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 118151631
• Molecular Formula: C29H48N6O6
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.36
• IUPAC Name: tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCCCCCNCCCCOc1ccc2c(N)noc2c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H48N6O6/c1-28(2,3)39-26(36)33-25(34-27(37)40-29(4,5)6)32-18-11-9-7-8-10-16-31-17-12-13-19-38-21-14-15-22-23(20-21)41-35-24(22)30/h14-15,20,31H,7-13,16-19H2,1-6H3,(H2,30,35)(H2,32,33,34,36,37)
• InChIKey: ZMYOUSJAKYBUTK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 118151631) is tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCCNCCCCOc1ccc2c(N)noc2c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is ZMYOUSJAKYBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O6/c1-28(2,3)39-26(36)33-25(34-27(37)40-29(4,5)6)32-18-11-9-7-8-10-16-31-17-12-13-19-38-21-14-15-22-23(20-21)41-35-24(22)30/h14-15,20,31H,7-13,16-19H2,1-6H3,(H2,30,35)(H2,32,33,34,36,37).

What are the key properties of tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 576.74 g/mol, XLogP of 5.51, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[7-[4-[(3-amino-1,2-benzoxazol-6-yl)oxy]butylamino]heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 118151631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).