(2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one

C46H50F2N8O2 — CID 130320699

About (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one (PubChem CID 130320699) has the molecular formula C46H50F2N8O2 and a molecular weight of 784.96 g/mol. Its IUPAC name is (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one
• PubChem CID: 130320699
• Molecular Formula: C46H50F2N8O2
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.40
• IUPAC Name: (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one
• SMILES: CC(C)[C@H](N)C(=O)N1CC2(C=C[C@H]1c1ncc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](N)C(C)C)[nH]c6c5)ccc3-4)[nH]1)CC2
• InChI: InChI=1S/C46H50F2N8O2/c1-23(2)38(49)43(57)55-22-45(15-16-45)14-13-37(55)41-51-21-36(54-41)27-7-11-31-30-10-6-25(18-32(30)46(47,48)33(31)19-27)26-8-12-34-35(20-26)53-42(52-34)40-28-5-9-29(17-28)56(40)44(58)39(50)24(3)4/h6-8,10-14,18-21,23-24,28-29,37-40H,5,9,15-17,22,49-50H2,1-4H3,(H,51,54)(H,52,53)/t28-,29+,37-,38-,39-,40-/m0/s1
• InChIKey: QROKMMBCOLDNOL-BBHRXVQGSA-N
• XLogP: 7.98
• TPSA: 150.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one?

The IUPAC name of (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one (CID 130320699) is (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CC2(C=C[C@H]1c1ncc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](N)C(C)C)[nH]c6c5)ccc3-4)[nH]1)CC2.

What is the InChIKey of (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one?

The InChIKey is QROKMMBCOLDNOL-BBHRXVQGSA-N. The full InChI is InChI=1S/C46H50F2N8O2/c1-23(2)38(49)43(57)55-22-45(15-16-45)14-13-37(55)41-51-21-36(54-41)27-7-11-31-30-10-6-25(18-32(30)46(47,48)33(31)19-27)26-8-12-34-35(20-26)53-42(52-34)40-28-5-9-29(17-28)56(40)44(58)39(50)24(3)4/h6-8,10-14,18-21,23-24,28-29,37-40H,5,9,15-17,22,49-50H2,1-4H3,(H,51,54)(H,52,53)/t28-,29+,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one?

(2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one has a molecular weight of 784.96 g/mol, XLogP of 7.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(6S)-6-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.5]oct-7-en-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 130320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).