methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C38H38F6N8O6 — CID 90895101

About methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 90895101) has the molecular formula C38H38F6N8O6 and a molecular weight of 816.76 g/mol. Its IUPAC name is methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 90895101
• Molecular Formula: C38H38F6N8O6
• Molecular Weight: 816.76 g/mol
• Exact Mass: 816.28
• IUPAC Name: methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(CC(F)(F)F)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(CC(F)(F)F)NC(=O)OC)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C38H38F6N8O6/c1-57-35(55)49-26(18-37(39,40)41)33(53)51-15-3-5-29(51)31-45-20-28(48-31)23-12-9-21(10-13-23)7-8-22-11-14-24-25(17-22)47-32(46-24)30-6-4-16-52(30)34(54)27(19-38(42,43)44)50-36(56)58-2/h9-14,17,20,26-27,29-30H,3-6,15-16,18-19H2,1-2H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)
• InChIKey: OEPYIPKKYSNBIF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 90895101) is methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(CC(F)(F)F)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(CC(F)(F)F)NC(=O)OC)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is OEPYIPKKYSNBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N8O6/c1-57-35(55)49-26(18-37(39,40)41)33(53)51-15-3-5-29(51)31-45-20-28(48-31)23-12-9-21(10-13-23)7-8-22-11-14-24-25(17-22)47-32(46-24)30-6-4-16-52(30)34(54)27(19-38(42,43)44)50-36(56)58-2/h9-14,17,20,26-27,29-30H,3-6,15-16,18-19H2,1-2H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56).

What are the key properties of methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 816.76 g/mol, XLogP of 6.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4,4,4-trifluoro-1-oxo-1-[2-[5-[4-[2-[2-[1-[4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 90895101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).