tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate

C37H45N3O8 — CID 138491236

About tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate (PubChem CID 138491236) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
• PubChem CID: 138491236
• Molecular Formula: C37H45N3O8
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.32
• IUPAC Name: tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(NC(=O)OC(C)(C)C)nc2c1
• InChI: InChI=1S/C37H45N3O8/c1-35(2,3)46-30(41)20-26-14-10-11-16-29(26)44-22-24-18-27(25-15-12-13-23(17-25)21-38-33(42)47-36(4,5)6)31-28(19-24)39-32(45-31)40-34(43)48-37(7,8)9/h10-19H,20-22H2,1-9H3,(H,38,42)(H,39,40,43)
• InChIKey: PERMLRCXHNRYEV-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate?

The IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate (CID 138491236) is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(NC(=O)OC(C)(C)C)nc2c1.

What is the InChIKey of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate?

The InChIKey is PERMLRCXHNRYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-35(2,3)46-30(41)20-26-14-10-11-16-29(26)44-22-24-18-27(25-15-12-13-23(17-25)21-38-33(42)47-36(4,5)6)31-28(19-24)39-32(45-31)40-34(43)48-37(7,8)9/h10-19H,20-22H2,1-9H3,(H,38,42)(H,39,40,43).

What are the key properties of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate?

tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate has a molecular weight of 659.78 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 138491236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).