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

C33H33N7O3 — CID 70649522

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

(4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 70649522) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 70649522
• Molecular Formula: C33H33N7O3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.26
• IUPAC Name: (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
• SMILES: C[C@@H]1OC(=O)N[C@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C33H33N7O3/c1-20-29(39-33(42)43-20)32(41)40-17-3-5-28(40)31-36-19-27(38-31)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)26-18-35-30(37-26)25-4-2-16-34-25/h8-15,18-20,25,28-29,34H,2-5,16-17H2,1H3,(H,35,37)(H,36,38)(H,39,42)/t20-,25-,28-,29+/m0/s1
• InChIKey: OXMFOOFJBQFGOH-WMQPQHNASA-N
• XLogP: 4.45
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
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 (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one (CID 70649522) is (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one.

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

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

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

The InChIKey is OXMFOOFJBQFGOH-WMQPQHNASA-N. The full InChI is InChI=1S/C33H33N7O3/c1-20-29(39-33(42)43-20)32(41)40-17-3-5-28(40)31-36-19-27(38-31)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)26-18-35-30(37-26)25-4-2-16-34-25/h8-15,18-20,25,28-29,34H,2-5,16-17H2,1H3,(H,35,37)(H,36,38)(H,39,42)/t20-,25-,28-,29+/m0/s1.

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

(4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 575.67 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-methyl-4-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70649522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).