methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H56F2N8O7 — CID 139299724

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 139299724) has the molecular formula C50H56F2N8O7 and a molecular weight of 919.04 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 139299724
• Molecular Formula: C50H56F2N8O7
• Molecular Weight: 919.04 g/mol
• Exact Mass: 918.42
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc2-3)[nH]1)C(C)(C)C
• InChI: InChI=1S/C50H56F2N8O7/c1-49(2,3)42(58-48(64)66-5)46(62)60-21-7-9-40(60)44-54-27-38(56-44)32-15-17-34-33-16-14-31(24-35(33)50(51,52)36(34)25-32)28-10-12-29(13-11-28)37-26-53-43(55-37)39-8-6-20-59(39)45(61)41(57-47(63)65-4)30-18-22-67-23-19-30/h10-17,24-27,30,39-42H,6-9,18-23H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t39-,40-,41-,42?/m0/s1
• InChIKey: DRSMFXNTWIIPRE-KDHDBVBQSA-N
• XLogP: 8.50
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.04
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 139299724) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc2-3)[nH]1)C(C)(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is DRSMFXNTWIIPRE-KDHDBVBQSA-N. The full InChI is InChI=1S/C50H56F2N8O7/c1-49(2,3)42(58-48(64)66-5)46(62)60-21-7-9-40(60)44-54-27-38(56-44)32-15-17-34-33-16-14-31(24-35(33)50(51,52)36(34)25-32)28-10-12-29(13-11-28)37-26-53-43(55-37)39-8-6-20-59(39)45(61)41(57-47(63)65-4)30-18-22-67-23-19-30/h10-17,24-27,30,39-42H,6-9,18-23H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t39-,40-,41-,42?/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 919.04 g/mol, XLogP of 8.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 139299724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).