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

C27H31N5O8S — CID 169217485

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

methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfinamoyl]benzoate (PubChem CID 169217485) has the molecular formula C27H31N5O8S and a molecular weight of 585.64 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]sulfinamoyl]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]sulfinamoyl]benzoate
• PubChem CID: 169217485
• Molecular Formula: C27H31N5O8S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.19
• 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]sulfinamoyl]benzoate
• SMILES: COC(=O)c1ccc(OC)c(S(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC(C)(C)C)cn4)cc(OC)c23)c1
• InChI: InChI=1S/C27H31N5O8S/c1-27(2,3)39-26(34)28-12-17-13-29-32(15-17)14-16-9-20(37-5)23-21(10-16)40-30-24(23)31-41(35)22-11-18(25(33)38-6)7-8-19(22)36-4/h7-11,13,15H,12,14H2,1-6H3,(H,28,34)(H,30,31)
• InChIKey: BQPHTGXBQOMXIE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 156.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]sulfinamoyl]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]sulfinamoyl]benzoate (CID 169217485) is methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfinamoyl]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]sulfinamoyl]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]sulfinamoyl]benzoate is COC(=O)c1ccc(OC)c(S(=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]sulfinamoyl]benzoate?

The InChIKey is BQPHTGXBQOMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8S/c1-27(2,3)39-26(34)28-12-17-13-29-32(15-17)14-16-9-20(37-5)23-21(10-16)40-30-24(23)31-41(35)22-11-18(25(33)38-6)7-8-19(22)36-4/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]sulfinamoyl]benzoate?

methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfinamoyl]benzoate has a molecular weight of 585.64 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]sulfinamoyl]benzoate is sourced from PubChem (CID 169217485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).