methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate

C27H31N5O9S — CID 169078886

About methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate

methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate (PubChem CID 169078886) has the molecular formula C27H31N5O9S and a molecular weight of 601.64 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
• PubChem CID: 169078886
• Molecular Formula: C27H31N5O9S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.18
• IUPAC Name: methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC(C)(C)C)cn4)cc(OC)c23)c1
• InChI: InChI=1S/C27H31N5O9S/c1-27(2,3)40-26(34)28-12-17-13-29-32(15-17)14-16-9-20(38-5)23-21(10-16)41-30-24(23)31-42(35,36)22-11-18(25(33)39-6)7-8-19(22)37-4/h7-11,13,15H,12,14H2,1-6H3,(H,28,34)(H,30,31)
• InChIKey: RWOCUESJYAANSZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 173.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate?

The IUPAC name of methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate (CID 169078886) is methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate?

The canonical SMILES for methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC(C)(C)C)cn4)cc(OC)c23)c1.

What is the InChIKey of methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate?

The InChIKey is RWOCUESJYAANSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O9S/c1-27(2,3)40-26(34)28-12-17-13-29-32(15-17)14-16-9-20(38-5)23-21(10-16)41-30-24(23)31-42(35,36)22-11-18(25(33)39-6)7-8-19(22)37-4/h7-11,13,15H,12,14H2,1-6H3,(H,28,34)(H,30,31).

What are the key properties of methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate?

methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate has a molecular weight of 601.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 169078886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).