ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane

C51H64F2N8O6 — CID 144746450

About ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane

ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 144746450) has the molecular formula C51H64F2N8O6 and a molecular weight of 923.12 g/mol. Its IUPAC name is ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 144746450
• Molecular Formula: C51H64F2N8O6
• Molecular Weight: 923.12 g/mol
• Exact Mass: 922.49
• IUPAC Name: ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: CC.CCC.COC(=O)NCC(=O)N1C2CC[C@@H](C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CN(CC6(C)CC6)C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1
• InChI: InChI=1S/C46H50F2N8O6.C3H8.C2H6/c1-24(2)39(54-44(60)62-5)42(58)55(23-45(3)14-15-45)22-37-49-20-36(51-37)27-8-12-31-30-11-7-25(17-32(30)46(47,48)33(31)18-27)26-9-13-34-35(19-26)53-41(52-34)40-28-6-10-29(16-28)56(40)38(57)21-50-43(59)61-4;1-3-2;1-2/h7-9,11-13,17-20,24,28-29,39-40H,6,10,14-16,21-23H2,1-5H3,(H,49,51)(H,50,59)(H,52,53)(H,54,60);3H2,1-2H3;1-2H3/t28-,29?,39?,40?;;/m0../s1
• InChIKey: GCNYQRJGBNSPOG-HZICYFPBSA-N
• XLogP: 10.10
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.12
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane (CID 144746450) is ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane is CC.CCC.COC(=O)NCC(=O)N1C2CC[C@@H](C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CN(CC6(C)CC6)C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1.

What is the InChIKey of ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is GCNYQRJGBNSPOG-HZICYFPBSA-N. The full InChI is InChI=1S/C46H50F2N8O6.C3H8.C2H6/c1-24(2)39(54-44(60)62-5)42(58)55(23-45(3)14-15-45)22-37-49-20-36(51-37)27-8-12-31-30-11-7-25(17-32(30)46(47,48)33(31)18-27)26-9-13-34-35(19-26)53-41(52-34)40-28-6-10-29(16-28)56(40)38(57)21-50-43(59)61-4;1-3-2;1-2/h7-9,11-13,17-20,24,28-29,39-40H,6,10,14-16,21-23H2,1-5H3,(H,49,51)(H,50,59)(H,52,53)(H,54,60);3H2,1-2H3;1-2H3/t28-,29?,39?,40?;;/m0../s1.

What are the key properties of ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 923.12 g/mol, XLogP of 10.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[1-[[5-[9,9-difluoro-7-[2-[(4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 144746450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).