2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid

C50H56F2N8O5 — CID 86577930

About 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid

2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid (PubChem CID 86577930) has the molecular formula C50H56F2N8O5 and a molecular weight of 887.04 g/mol. Its IUPAC name is 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid
• PubChem CID: 86577930
• Molecular Formula: C50H56F2N8O5
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.43
• IUPAC Name: 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid
• SMILES: CC(=O)CN[C@H](C(=O)N1C(c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NCC(=O)O)C(C)C)[nH]6)ccc4-5)cc3[nH]2)[C@H]2CC[C@@H]1C2)C(C)C
• InChI: InChI=1S/C50H56F2N8O5/c1-25(2)42(54-23-41(62)63)47(64)59-24-49(14-15-49)20-40(59)45-55-22-39(58-45)30-8-12-34-33-11-7-28(17-35(33)50(51,52)36(34)18-30)29-9-13-37-38(19-29)57-46(56-37)44-31-6-10-32(16-31)60(44)48(65)43(26(3)4)53-21-27(5)61/h7-9,11-13,17-19,22,25-26,31-32,40,42-44,53-54H,6,10,14-16,20-21,23-24H2,1-5H3,(H,55,58)(H,56,57)(H,62,63)/t31-,32+,40-,42-,43-,44?/m0/s1
• InChIKey: BPXKJDORHQVJHC-CMVSJSMHSA-N
• XLogP: 7.75
• TPSA: 176.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid (CID 86577930) is 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid is CC(=O)CN[C@H](C(=O)N1C(c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NCC(=O)O)C(C)C)[nH]6)ccc4-5)cc3[nH]2)[C@H]2CC[C@@H]1C2)C(C)C.

What is the InChIKey of 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The InChIKey is BPXKJDORHQVJHC-CMVSJSMHSA-N. The full InChI is InChI=1S/C50H56F2N8O5/c1-25(2)42(54-23-41(62)63)47(64)59-24-49(14-15-49)20-40(59)45-55-22-39(58-45)30-8-12-34-33-11-7-28(17-35(33)50(51,52)36(34)18-30)29-9-13-37-38(19-29)57-46(56-37)44-31-6-10-32(16-31)60(44)48(65)43(26(3)4)53-21-27(5)61/h7-9,11-13,17-19,22,25-26,31-32,40,42-44,53-54H,6,10,14-16,20-21,23-24H2,1-5H3,(H,55,58)(H,56,57)(H,62,63)/t31-,32+,40-,42-,43-,44?/m0/s1.

What are the key properties of 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid has a molecular weight of 887.04 g/mol, XLogP of 7.75, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,4S)-2-[(2S)-3-methyl-2-(2-oxopropylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 86577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).