3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one

C36H39N7O3 — CID 70877688

About 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one

3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one (PubChem CID 70877688) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one
• PubChem CID: 70877688
• Molecular Formula: C36H39N7O3
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.31
• IUPAC Name: 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)N1CCOC1=O
• InChI: InChI=1S/C36H39N7O3/c1-23(2)32(43-19-20-46-36(43)45)35(44)42-18-4-6-31(42)34-39-22-30(41-34)27-15-11-25(12-16-27)8-7-24-9-13-26(14-10-24)29-21-38-33(40-29)28-5-3-17-37-28/h9-16,21-23,28,31-32,37H,3-6,17-20H2,1-2H3,(H,38,40)(H,39,41)/t28-,31-,32-/m0/s1
• InChIKey: BYWICLICTQAVGI-MHDHXZMLSA-N
• XLogP: 5.43
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one (CID 70877688) is 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)N1CCOC1=O.

What is the InChIKey of 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one?

The InChIKey is BYWICLICTQAVGI-MHDHXZMLSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-23(2)32(43-19-20-46-36(43)45)35(44)42-18-4-6-31(42)34-39-22-30(41-34)27-15-11-25(12-16-27)8-7-24-9-13-26(14-10-24)29-21-38-33(40-29)28-5-3-17-37-28/h9-16,21-23,28,31-32,37H,3-6,17-20H2,1-2H3,(H,38,40)(H,39,41)/t28-,31-,32-/m0/s1.

What are the key properties of 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one?

3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 617.75 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70877688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).