tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C63H66Br2F4N8O8 — CID 158274767

About tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158274767) has the molecular formula C63H66Br2F4N8O8 and a molecular weight of 1299.07 g/mol. Its IUPAC name is tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158274767
• Molecular Formula: C63H66Br2F4N8O8
• Molecular Weight: 1299.07 g/mol
• Exact Mass: 1296.33
• IUPAC Name: tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C34H37BrF2N4O5.C29H29BrF2N4O3/c1-18(2)27(39-30(43)45-6)29(42)40-17-33(11-12-33)15-25(40)28-38-16-26(41(28)31(44)46-32(3,4)5)19-7-9-21-22-10-8-20(35)14-24(22)34(36,37)23(21)13-19;1-15(2)24(35-27(38)39-3)26(37)36-14-28(8-9-28)12-23(36)25-33-13-22(34-25)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h7-10,13-14,16,18,25,27H,11-12,15,17H2,1-6H3,(H,39,43);4-7,10-11,13,15,23-24H,8-9,12,14H2,1-3H3,(H,33,34)(H,35,38)/t25?,27-;23?,24-/m00/s1
• InChIKey: GJLYFKLPFPMGHG-LPPSJGNFSA-N
• XLogP: 14.04
• TPSA: 190.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.07
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158274767) is tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GJLYFKLPFPMGHG-LPPSJGNFSA-N. The full InChI is InChI=1S/C34H37BrF2N4O5.C29H29BrF2N4O3/c1-18(2)27(39-30(43)45-6)29(42)40-17-33(11-12-33)15-25(40)28-38-16-26(41(28)31(44)46-32(3,4)5)19-7-9-21-22-10-8-20(35)14-24(22)34(36,37)23(21)13-19;1-15(2)24(35-27(38)39-3)26(37)36-14-28(8-9-28)12-23(36)25-33-13-22(34-25)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h7-10,13-14,16,18,25,27H,11-12,15,17H2,1-6H3,(H,39,43);4-7,10-11,13,15,23-24H,8-9,12,14H2,1-3H3,(H,33,34)(H,35,38)/t25?,27-;23?,24-/m00/s1.

What are the key properties of tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1299.07 g/mol, XLogP of 14.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).