[5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid

C33H32N4O6 — CID 23505763

About [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid

[5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid (PubChem CID 23505763) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
• PubChem CID: 23505763
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
• SMILES: COc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2cccc(-c3ocnc3C)c2)c2ccccc12
• InChI: InChI=1S/C33H32N4O6/c1-19-29(42-18-34-19)20-9-8-10-22(15-20)43-28-14-13-25(23-11-6-7-12-24(23)28)35-31(38)36-26-16-21(33(2,3)4)17-27(30(26)41-5)37-32(39)40/h6-18,37H,1-5H3,(H,39,40)(H2,35,36,38)
• InChIKey: MRBOCSYHGOEIPP-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 134.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

The IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid (CID 23505763) is [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid.

What is the SMILES notation for [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

The canonical SMILES for [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid is COc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2cccc(-c3ocnc3C)c2)c2ccccc12.

What is the InChIKey of [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

The InChIKey is MRBOCSYHGOEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-19-29(42-18-34-19)20-9-8-10-22(15-20)43-28-14-13-25(23-11-6-7-12-24(23)28)35-31(38)36-26-16-21(33(2,3)4)17-27(30(26)41-5)37-32(39)40/h6-18,37H,1-5H3,(H,39,40)(H2,35,36,38).

What are the key properties of [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

[5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid has a molecular weight of 580.64 g/mol, XLogP of 8.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-2-methoxy-3-[[4-[3-(4-methyl-1,3-oxazol-5-yl)phenoxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid is sourced from PubChem (CID 23505763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).