3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C49H57FN9O7P — CID 176596686

About 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-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-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176596686) has the molecular formula C49H57FN9O7P and a molecular weight of 934.02 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-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-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176596686
• Molecular Formula: C49H57FN9O7P
• Molecular Weight: 934.02 g/mol
• Exact Mass: 933.41
• IUPAC Name: 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC[P@](=O)(c1ccc(-n2ccn(/C(=N\c3cc(C)c(F)c(C)c3)C3=C(N)CCN(C(=O)c4cc5cc(C6CCOCC6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)[C@H]3C)c2=O)cc1NC)[C@@H](C)O
• InChI: InChI=1S/C49H57FN9O7P/c1-8-67(64,31(6)60)41-12-10-36(25-38(41)52-7)57-17-18-58(48(57)63)44(53-35-21-27(2)43(50)28(3)22-35)42-30(5)56(16-13-37(42)51)45(61)40-24-34-23-33(32-14-19-65-20-15-32)9-11-39(34)59(40)49(26-29(49)4)46-54-47(62)66-55-46/h9-12,17-18,21-25,29-32,52,60H,8,13-16,19-20,26,51H2,1-7H3,(H,54,55,62)/b53-44-/t29-,30-,31-,49-,67+/m0/s1
• InChIKey: XROWAXYGJKNZJE-SPKNIZERSA-N
• XLogP: 6.82
• TPSA: 208.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.02
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-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-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176596686) is 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-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-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-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-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CC[P@](=O)(c1ccc(-n2ccn(/C(=N\c3cc(C)c(F)c(C)c3)C3=C(N)CCN(C(=O)c4cc5cc(C6CCOCC6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)[C@H]3C)c2=O)cc1NC)[C@@H](C)O.

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

The InChIKey is XROWAXYGJKNZJE-SPKNIZERSA-N. The full InChI is InChI=1S/C49H57FN9O7P/c1-8-67(64,31(6)60)41-12-10-36(25-38(41)52-7)57-17-18-58(48(57)63)44(53-35-21-27(2)43(50)28(3)22-35)42-30(5)56(16-13-37(42)51)45(61)40-24-34-23-33(32-14-19-65-20-15-32)9-11-39(34)59(40)49(26-29(49)4)46-54-47(62)66-55-46/h9-12,17-18,21-25,29-32,52,60H,8,13-16,19-20,26,51H2,1-7H3,(H,54,55,62)/b53-44-/t29-,30-,31-,49-,67+/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-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-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 934.02 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[4-[ethyl-[(1S)-1-hydroxyethyl]phosphoryl]-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176596686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).