tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C43H47F2N7O5 — CID 67682234

About tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67682234) has the molecular formula C43H47F2N7O5 and a molecular weight of 779.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67682234
• Molecular Formula: C43H47F2N7O5
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.36
• IUPAC Name: tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C43H47F2N7O5/c1-23(2)36(50-40(54)56-6)39(53)51-17-7-9-34(51)37-46-22-33(49-37)26-12-15-28-27-14-11-24(19-29(27)43(44,45)30(28)20-26)25-13-16-31-32(21-25)48-38(47-31)35-10-8-18-52(35)41(55)57-42(3,4)5/h11-16,19-23,34-36H,7-10,17-18H2,1-6H3,(H,46,49)(H,47,48)(H,50,54)/t34-,35-,36?/m0/s1
• InChIKey: JRPOXCSWUMVSCW-VNIGXCIGSA-N
• XLogP: 8.86
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 67682234) is tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JRPOXCSWUMVSCW-VNIGXCIGSA-N. The full InChI is InChI=1S/C43H47F2N7O5/c1-23(2)36(50-40(54)56-6)39(53)51-17-7-9-34(51)37-46-22-33(49-37)26-12-15-28-27-14-11-24(19-29(27)43(44,45)30(28)20-26)25-13-16-31-32(21-25)48-38(47-31)35-10-8-18-52(35)41(55)57-42(3,4)5/h11-16,19-23,34-36H,7-10,17-18H2,1-6H3,(H,46,49)(H,47,48)(H,50,54)/t34-,35-,36?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 779.89 g/mol, XLogP of 8.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67682234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).