methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C50H50F2N8O6 — CID 77335549

About methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 77335549) has the molecular formula C50H50F2N8O6 and a molecular weight of 897.00 g/mol. Its IUPAC name is methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 77335549
• Molecular Formula: C50H50F2N8O6
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.38
• IUPAC Name: methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C50H50F2N8O6/c1-26(2)41(57-48(63)65-3)46(61)59-20-8-11-40(59)44-53-25-39(56-44)30-14-18-34-33-17-13-28(22-35(33)50(51,52)36(34)23-30)29-15-19-37-38(24-29)55-45(54-37)43-31-12-16-32(21-31)60(43)47(62)42(58-49(64)66-4)27-9-6-5-7-10-27/h5-7,9-10,13-15,17-19,22-26,31-32,40-43H,8,11-12,16,20-21H2,1-4H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)
• InChIKey: VDJPYIGDCJTXMK-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 77335549) is methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VDJPYIGDCJTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N8O6/c1-26(2)41(57-48(63)65-3)46(61)59-20-8-11-40(59)44-53-25-39(56-44)30-14-18-34-33-17-13-28(22-35(33)50(51,52)36(34)23-30)29-15-19-37-38(24-29)55-45(54-37)43-31-12-16-32(21-31)60(43)47(62)42(58-49(64)66-4)27-9-6-5-7-10-27/h5-7,9-10,13-15,17-19,22-26,31-32,40-43H,8,11-12,16,20-21H2,1-4H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64).

What are the key properties of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 897.00 g/mol, XLogP of 8.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 77335549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).