tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate

C29H36N6O8 — CID 155091451

About tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 155091451) has the molecular formula C29H36N6O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 155091451
• Molecular Formula: C29H36N6O8
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CN1NC(c2nc3cc(NC(=O)c4ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cn4)ccc3o2)C=CC1=O
• InChI: InChI=1S/C29H36N6O8/c1-29(2,3)43-28(38)30-11-12-39-13-14-40-15-16-41-20-6-7-21(31-18-20)26(37)32-19-5-9-24-23(17-19)33-27(42-24)22-8-10-25(36)35(4)34-22/h5-10,17-18,22,34H,11-16H2,1-4H3,(H,30,38)(H,32,37)
• InChIKey: AKFNNSNURDPPEC-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate (CID 155091451) is tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate is CN1NC(c2nc3cc(NC(=O)c4ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cn4)ccc3o2)C=CC1=O.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is AKFNNSNURDPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O8/c1-29(2,3)43-28(38)30-11-12-39-13-14-40-15-16-41-20-6-7-21(31-18-20)26(37)32-19-5-9-24-23(17-19)33-27(42-24)22-8-10-25(36)35(4)34-22/h5-10,17-18,22,34H,11-16H2,1-4H3,(H,30,38)(H,32,37).

What are the key properties of tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 596.64 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155091451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).