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

C55H65F2N9O6 — CID 130380152

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

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130380152) has the molecular formula C55H65F2N9O6 and a molecular weight of 986.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130380152
• Molecular Formula: C55H65F2N9O6
• Molecular Weight: 986.18 g/mol
• Exact Mass: 985.50
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(=O)NC(C(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C
• InChI: InChI=1S/C55H65F2N9O6/c1-9-43(67)62-44(27(2)3)50(68)63-45(28(4)5)51(69)65-26-54(18-19-54)24-42(65)48-58-25-41(61-48)32-12-16-36-35-15-11-30(21-37(35)55(56,57)38(36)22-32)31-13-17-39-40(23-31)60-49(59-39)47-33-10-14-34(20-33)66(47)52(70)46(29(6)7)64-53(71)72-8/h11-13,15-17,21-23,25,27-29,33-34,42,44-47H,9-10,14,18-20,24,26H2,1-8H3,(H,58,61)(H,59,60)(H,62,67)(H,63,68)(H,64,71)/t33-,34+,42-,44?,45-,46-,47-/m0/s1
• InChIKey: RBCHLVCNWUSNSS-SJCNHCRYSA-N
• XLogP: 8.92
• TPSA: 194.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.18
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130380152) is methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(=O)NC(C(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C.

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

The InChIKey is RBCHLVCNWUSNSS-SJCNHCRYSA-N. The full InChI is InChI=1S/C55H65F2N9O6/c1-9-43(67)62-44(27(2)3)50(68)63-45(28(4)5)51(69)65-26-54(18-19-54)24-42(65)48-58-25-41(61-48)32-12-16-36-35-15-11-30(21-37(35)55(56,57)38(36)22-32)31-13-17-39-40(23-31)60-49(59-39)47-33-10-14-34(20-33)66(47)52(70)46(29(6)7)64-53(71)72-8/h11-13,15-17,21-23,25,27-29,33-34,42,44-47H,9-10,14,18-20,24,26H2,1-8H3,(H,58,61)(H,59,60)(H,62,67)(H,63,68)(H,64,71)/t33-,34+,42-,44?,45-,46-,47-/m0/s1.

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

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 986.18 g/mol, XLogP of 8.92, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130380152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).