benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C51H50F2N6O5 — CID 59611135

About benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 59611135) has the molecular formula C51H50F2N6O5 and a molecular weight of 864.99 g/mol. Its IUPAC name is benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 59611135
• Molecular Formula: C51H50F2N6O5
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.38
• IUPAC Name: benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: COC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc([C@@H]6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H50F2N6O5/c1-28(2)44(57-48(61)63-3)47(60)59-34-13-9-33(21-34)45(59)46-55-40-16-12-31(24-42(40)56-46)30-10-14-35-36-15-11-32(23-38(36)51(52,53)37(35)22-30)39-17-18-41(54-39)43-25-50(19-20-50)27-58(43)49(62)64-26-29-7-5-4-6-8-29/h4-8,10-12,14-18,22-24,28,33-34,43-45,54H,9,13,19-21,25-27H2,1-3H3,(H,55,56)(H,57,61)/t33-,34-,43+,44-,45+/m1/s1
• InChIKey: LXOGEFNXXZAGIX-HXKWPAMFSA-N
• XLogP: 10.64
• TPSA: 132.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 59611135) is benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is COC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc([C@@H]6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is LXOGEFNXXZAGIX-HXKWPAMFSA-N. The full InChI is InChI=1S/C51H50F2N6O5/c1-28(2)44(57-48(61)63-3)47(60)59-34-13-9-33(21-34)45(59)46-55-40-16-12-31(24-42(40)56-46)30-10-14-35-36-15-11-32(23-38(36)51(52,53)37(35)22-30)39-17-18-41(54-39)43-25-50(19-20-50)27-58(43)49(62)64-26-29-7-5-4-6-8-29/h4-8,10-12,14-18,22-24,28,33-34,43-45,54H,9,13,19-21,25-27H2,1-3H3,(H,55,56)(H,57,61)/t33-,34-,43+,44-,45+/m1/s1.

What are the key properties of benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 864.99 g/mol, XLogP of 10.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 59611135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).