methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

C26H32N4O7S — CID 68704200

About methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 68704200) has the molecular formula C26H32N4O7S and a molecular weight of 544.63 g/mol. Its IUPAC name is methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
• PubChem CID: 68704200
• Molecular Formula: C26H32N4O7S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.20
• IUPAC Name: methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
• SMILES: COC(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C26H32N4O7S/c1-25(2,3)37-24(32)27-26(4,16-17-11-9-8-10-12-17)23-29-28-21(36-23)18-13-19(22(31)35-6)15-20(14-18)30(5)38(7,33)34/h8-15H,16H2,1-7H3,(H,27,32)/t26-/m0/s1
• InChIKey: OBPTUMPNYQXRNJ-SANMLTNESA-N
• XLogP: 3.90
• TPSA: 140.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?

The IUPAC name of methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (CID 68704200) is methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.

What is the SMILES notation for methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?

The canonical SMILES for methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?

The InChIKey is OBPTUMPNYQXRNJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N4O7S/c1-25(2,3)37-24(32)27-26(4,16-17-11-9-8-10-12-17)23-29-28-21(36-23)18-13-19(22(31)35-6)15-20(14-18)30(5)38(7,33)34/h8-15H,16H2,1-7H3,(H,27,32)/t26-/m0/s1.

What are the key properties of methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?

methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 544.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 68704200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).