methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate

C43H44F2N8O6 — CID 129252184

About methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate

methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate (PubChem CID 129252184) has the molecular formula C43H44F2N8O6 and a molecular weight of 806.87 g/mol. Its IUPAC name is methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate
• PubChem CID: 129252184
• Molecular Formula: C43H44F2N8O6
• Molecular Weight: 806.87 g/mol
• Exact Mass: 806.34
• IUPAC Name: methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)CNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)CC1(C)CC1
• InChI: InChI=1S/C43H44F2N8O6/c1-42(12-13-42)22-52(36(54)19-47-40(56)58-2)21-35-46-18-34(49-35)25-6-10-29-28-9-5-23(15-30(28)43(44,45)31(29)16-25)24-7-11-32-33(17-24)51-39(50-32)38-26-4-8-27(14-26)53(38)37(55)20-48-41(57)59-3/h5-7,9-11,15-18,26-27,38H,4,8,12-14,19-22H2,1-3H3,(H,46,49)(H,47,56)(H,48,57)(H,50,51)/t26-,27+,38-/m0/s1
• InChIKey: JJQOYLKTXMAZEX-QKPBDYBRSA-N
• XLogP: 6.63
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.87
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate (CID 129252184) is methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)CNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)CC1(C)CC1.

What is the InChIKey of methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate?

The InChIKey is JJQOYLKTXMAZEX-QKPBDYBRSA-N. The full InChI is InChI=1S/C43H44F2N8O6/c1-42(12-13-42)22-52(36(54)19-47-40(56)58-2)21-35-46-18-34(49-35)25-6-10-29-28-9-5-23(15-30(28)43(44,45)31(29)16-25)24-7-11-32-33(17-24)51-39(50-32)38-26-4-8-27(14-26)53(38)37(55)20-48-41(57)59-3/h5-7,9-11,15-18,26-27,38H,4,8,12-14,19-22H2,1-3H3,(H,46,49)(H,47,56)(H,48,57)(H,50,51)/t26-,27+,38-/m0/s1.

What are the key properties of methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate has a molecular weight of 806.87 g/mol, XLogP of 6.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[9,9-difluoro-7-[2-[(1R,3S,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]-2-oxoethyl]carbamate is sourced from PubChem (CID 129252184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).