methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C45H52F2N8O7 — CID 66620216

About methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 66620216) has the molecular formula C45H52F2N8O7 and a molecular weight of 854.96 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-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-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 66620216
• Molecular Formula: C45H52F2N8O7
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.39
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C45H52F2N8O7/c1-24(2)36(52-42(58)60-3)40(56)55-23-44(13-14-44)20-35(55)39-49-22-33(51-39)27-8-10-29-28-9-7-26(18-30(28)45(46,47)31(29)19-27)32-21-48-38(50-32)34-6-5-15-54(34)41(57)37(53-43(59)61-4)25-11-16-62-17-12-25/h7-10,18-19,21-22,24-25,34-37H,5-6,11-17,20,23H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t34-,35-,36?,37-/m0/s1
• InChIKey: WSYLKRKVJMJZAQ-ZYVNIORKSA-N
• XLogP: 6.84
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	6.84
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-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-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-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 66620216) is methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-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-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-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-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is WSYLKRKVJMJZAQ-ZYVNIORKSA-N. The full InChI is InChI=1S/C45H52F2N8O7/c1-24(2)36(52-42(58)60-3)40(56)55-23-44(13-14-44)20-35(55)39-49-22-33(51-39)27-8-10-29-28-9-7-26(18-30(28)45(46,47)31(29)19-27)32-21-48-38(50-32)34-6-5-15-54(34)41(57)37(53-43(59)61-4)25-11-16-62-17-12-25/h7-10,18-19,21-22,24-25,34-37H,5-6,11-17,20,23H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t34-,35-,36?,37-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 854.96 g/mol, XLogP of 6.84, 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-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 66620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).