methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate

C25H31N5O7S — CID 76551970

About methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate

methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate (PubChem CID 76551970) has the molecular formula C25H31N5O7S and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
• PubChem CID: 76551970
• Molecular Formula: C25H31N5O7S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.19
• IUPAC Name: methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2nnc(C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C25H31N5O7S/c1-24(2,3)37-23(32)27-25(4,15-16-11-9-8-10-12-16)22-29-28-20(36-22)17-13-18(21(31)35-6)26-19(14-17)30(5)38(7,33)34/h8-14H,15H2,1-7H3,(H,27,32)
• InChIKey: TYRUKZGBGUWTPB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 153.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate (CID 76551970) is methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2nnc(C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(N(C)S(C)(=O)=O)n1.

What is the InChIKey of methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The InChIKey is TYRUKZGBGUWTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7S/c1-24(2,3)37-23(32)27-25(4,15-16-11-9-8-10-12-16)22-29-28-20(36-22)17-13-18(21(31)35-6)26-19(14-17)30(5)38(7,33)34/h8-14H,15H2,1-7H3,(H,27,32).

What are the key properties of methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 76551970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).