3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C50H57F2N9O6S — CID 176735198

About 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176735198) has the molecular formula C50H57F2N9O6S and a molecular weight of 950.13 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176735198
• Molecular Formula: C50H57F2N9O6S
• Molecular Weight: 950.13 g/mol
• Exact Mass: 949.41
• IUPAC Name: 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCS(=O)(=NC)c1ccc(-n2ccn(/C(=N\c3cc(C)c(F)c(C)c3)C3=C(N)CCN(C(=O)c4cc5cc([C@H]6CCOC(C)(C)C6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)[C@H]3C)c2=O)c(F)c1C
• InChI: InChI=1S/C50H57F2N9O6S/c1-10-68(65,54-9)40-14-13-38(43(52)30(40)5)59-18-19-60(48(59)64)44(55-35-21-27(2)42(51)28(3)22-35)41-31(6)58(17-15-36(41)53)45(62)39-24-34-23-32(33-16-20-66-49(7,8)26-33)11-12-37(34)61(39)50(25-29(50)4)46-56-47(63)67-57-46/h11-14,18-19,21-24,29,31,33H,10,15-17,20,25-26,53H2,1-9H3,(H,56,57,63)/b55-44-/t29-,31-,33-,50-,68?/m0/s1
• InChIKey: UBYQLRZRZDURAB-NRHBAPNFSA-N
• XLogP: 8.13
• TPSA: 188.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.13
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176735198) is 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCS(=O)(=NC)c1ccc(-n2ccn(/C(=N\c3cc(C)c(F)c(C)c3)C3=C(N)CCN(C(=O)c4cc5cc([C@H]6CCOC(C)(C)C6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)[C@H]3C)c2=O)c(F)c1C.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is UBYQLRZRZDURAB-NRHBAPNFSA-N. The full InChI is InChI=1S/C50H57F2N9O6S/c1-10-68(65,54-9)40-14-13-38(43(52)30(40)5)59-18-19-60(48(59)64)44(55-35-21-27(2)42(51)28(3)22-35)41-31(6)58(17-15-36(41)53)45(62)39-24-34-23-32(33-16-20-66-49(7,8)26-33)11-12-37(34)61(39)50(25-29(50)4)46-56-47(63)67-57-46/h11-14,18-19,21-24,29,31,33H,10,15-17,20,25-26,53H2,1-9H3,(H,56,57,63)/b55-44-/t29-,31-,33-,50-,68?/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 950.13 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-(S-ethyl-N-methylsulfonimidoyl)-2-fluoro-3-methylphenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176735198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).