tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C88H107F4N13O11S — CID 159819147

About tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 159819147) has the molecular formula C88H107F4N13O11S and a molecular weight of 1630.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159819147
• Molecular Formula: C88H107F4N13O11S
• Molecular Weight: 1630.96 g/mol
• Exact Mass: 1629.79
• IUPAC Name: tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C.C.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(C4=CN=C([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)ccc2-3)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C44H51F2N7O6S.C42H48F2N6O5.2CH4/c1-24(2)37(51-42(57)59-4)40(55)53-23-43(13-14-43)20-36(53)33-19-27(21-47-33)25-8-10-28-29-11-9-26(18-31(29)44(45,46)30(28)17-25)34-22-48-38(49-34)35-7-6-15-52(35)39(54)32(12-16-60-5)50-41(56)58-3;1-23(2)35(48-38(52)54-6)37(51)50-22-41(13-14-41)19-34(50)31-18-26(20-45-31)24-9-11-27-28-12-10-25(17-30(28)42(43,44)29(27)16-24)32-21-46-36(47-32)33-8-7-15-49(33)39(53)55-40(3,4)5;;/h8-11,17-18,21-22,24,32,35-37H,6-7,12-16,19-20,23H2,1-5H3,(H,48,49)(H,50,56)(H,51,57);9-12,16-17,20-21,23,33-35H,7-8,13-15,18-19,22H2,1-6H3,(H,46,47)(H,48,52);2*1H4/t32-,35-,36-,37-;33-,34-,35-;;/m00../s1
• InChIKey: NLZUHMWSSJHXNH-NBQQNVGASA-N
• XLogP: 16.77
• TPSA: 287.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.96
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 159819147) is tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C.C.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(C4=CN=C([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)ccc2-3)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)C1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NLZUHMWSSJHXNH-NBQQNVGASA-N. The full InChI is InChI=1S/C44H51F2N7O6S.C42H48F2N6O5.2CH4/c1-24(2)37(51-42(57)59-4)40(55)53-23-43(13-14-43)20-36(53)33-19-27(21-47-33)25-8-10-28-29-11-9-26(18-31(29)44(45,46)30(28)17-25)34-22-48-38(49-34)35-7-6-15-52(35)39(54)32(12-16-60-5)50-41(56)58-3;1-23(2)35(48-38(52)54-6)37(51)50-22-41(13-14-41)19-34(50)31-18-26(20-45-31)24-9-11-27-28-12-10-25(17-30(28)42(43,44)29(27)16-24)32-21-46-36(47-32)33-8-7-15-49(33)39(53)55-40(3,4)5;;/h8-11,17-18,21-22,24,32,35-37H,6-7,12-16,19-20,23H2,1-5H3,(H,48,49)(H,50,56)(H,51,57);9-12,16-17,20-21,23,33-35H,7-8,13-15,18-19,22H2,1-6H3,(H,46,47)(H,48,52);2*1H4/t32-,35-,36-,37-;33-,34-,35-;;/m00../s1.

What are the key properties of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1630.96 g/mol, XLogP of 16.77, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159819147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).