GTRDYIJWUWRGOM-GOOPYHEFSA-N

C₃₆H₄₀F₂N₆O₅ — CID 129068123

About GTRDYIJWUWRGOM-GOOPYHEFSA-N

GTRDYIJWUWRGOM-GOOPYHEFSA-N (PubChem CID 129068123) has the molecular formula C₃₆H₄₀F₂N₆O₅ and a molecular weight of 674.75 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[6-[2-[4-[2-[(2S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: GTRDYIJWUWRGOM-GOOPYHEFSA-N
• PubChem CID: 129068123
• Molecular Formula: C₃₆H₄₀F₂N₆O₅
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.30
• IUPAC Name: tert-butyl (2S)-4,4-difluoro-2-[6-[2-[4-[2-[(2S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@]5(O)CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C36H40F2N6O5/c1-33(2,3)48-31(45)43-21-35(37,38)19-28(43)29-40-25-15-12-23(18-26(25)41-29)9-8-22-10-13-24(14-11-22)27-20-39-30(42-27)36(47)16-7-17-44(36)32(46)49-34(4,5)6/h10-15,18,20,28,47H,7,16-17,19,21H2,1-6H3,(H,39,42)(H,40,41)/t28-,36-/m0/s1
• InChIKey: GTRDYIJWUWRGOM-GOOPYHEFSA-N
• XLogP: 6.85
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of GTRDYIJWUWRGOM-GOOPYHEFSA-N?

The IUPAC name of GTRDYIJWUWRGOM-GOOPYHEFSA-N (CID 129068123) is tert-butyl (2S)-4,4-difluoro-2-[6-[2-[4-[2-[(2S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for GTRDYIJWUWRGOM-GOOPYHEFSA-N?

The canonical SMILES for GTRDYIJWUWRGOM-GOOPYHEFSA-N is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@]5(O)CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1.

What is the InChIKey of GTRDYIJWUWRGOM-GOOPYHEFSA-N?

The InChIKey is GTRDYIJWUWRGOM-GOOPYHEFSA-N. The full InChI is InChI=1S/C36H40F2N6O5/c1-33(2,3)48-31(45)43-21-35(37,38)19-28(43)29-40-25-15-12-23(18-26(25)41-29)9-8-22-10-13-24(14-11-22)27-20-39-30(42-27)36(47)16-7-17-44(36)32(46)49-34(4,5)6/h10-15,18,20,28,47H,7,16-17,19,21H2,1-6H3,(H,39,42)(H,40,41)/t28-,36-/m0/s1.

What are the key properties of GTRDYIJWUWRGOM-GOOPYHEFSA-N?

GTRDYIJWUWRGOM-GOOPYHEFSA-N has a molecular weight of 674.75 g/mol, XLogP of 6.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for GTRDYIJWUWRGOM-GOOPYHEFSA-N is sourced from PubChem (CID 129068123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129068123 — identifiers, structure, computed properties (public domain)

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