methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C52H52F2N8O7 — CID 139302291

About methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 139302291) has the molecular formula C52H52F2N8O7 and a molecular weight of 939.03 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 139302291
• Molecular Formula: C52H52F2N8O7
• Molecular Weight: 939.03 g/mol
• Exact Mass: 938.39
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1
• InChI: InChI=1S/C52H52F2N8O7/c1-67-50(65)59-43(29-18-21-69-22-19-29)48(63)61-20-6-9-42(61)46-55-27-41(58-46)32-12-16-36-35-15-11-30(24-37(35)52(53,54)38(36)25-32)31-13-17-39-40(26-31)57-47(56-39)45-33-10-14-34(23-33)62(45)49(64)44(60-51(66)68-2)28-7-4-3-5-8-28/h3-5,7-8,11-13,15-17,24-27,29,33-34,42-45H,6,9-10,14,18-23H2,1-2H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t33?,34-,42?,43+,44-,45+/m1/s1
• InChIKey: FVBFXXPLEOBSMF-GHNCXSKJSA-N
• XLogP: 8.70
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.03
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 139302291) is methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FVBFXXPLEOBSMF-GHNCXSKJSA-N. The full InChI is InChI=1S/C52H52F2N8O7/c1-67-50(65)59-43(29-18-21-69-22-19-29)48(63)61-20-6-9-42(61)46-55-27-41(58-46)32-12-16-36-35-15-11-30(24-37(35)52(53,54)38(36)25-32)31-13-17-39-40(26-31)57-47(56-39)45-33-10-14-34(23-33)62(45)49(64)44(60-51(66)68-2)28-7-4-3-5-8-28/h3-5,7-8,11-13,15-17,24-27,29,33-34,42-45H,6,9-10,14,18-23H2,1-2H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t33?,34-,42?,43+,44-,45+/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 939.03 g/mol, XLogP of 8.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S)-3-[6-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139302291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).