tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C101H114F4N16O13 — CID 159500071

About tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 159500071) has the molecular formula C101H114F4N16O13 and a molecular weight of 1836.11 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 159500071
• Molecular Formula: C101H114F4N16O13
• Molecular Weight: 1836.11 g/mol
• Exact Mass: 1834.87
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.CCC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C48H52F2N8O5.C48H53F2N7O4.C5H9NO4/c1-6-39(59)56-40(24(2)3)45(61)57-23-47(15-16-47)21-38(57)42-51-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)48(49,50)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)58(41)44(60)25(4)52-46(62)63-5;1-7-39(58)55-40(25(2)3)44(59)56-24-47(16-17-47)22-38(56)42-51-23-37(54-42)28-10-14-32-31-13-9-26(19-33(31)48(49,50)34(32)20-28)27-11-15-35-36(21-27)53-43(52-35)41-29-8-12-30(18-29)57(41)45(60)61-46(4,5)6;1-3(4(7)8)6-5(9)10-2/h8-10,12-14,18-20,22,24-25,29-30,38,40-41H,6-7,11,15-17,21,23H2,1-5H3,(H,51,55)(H,52,62)(H,53,54)(H,56,59);9-11,13-15,19-21,23,25,29-30,38,40-41H,7-8,12,16-18,22,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,58);3H,1-2H3,(H,6,9)(H,7,8)/t25-,29-,30+,38-,40+,41-;29-,30+,38-,40+,41-;3-/m000/s1
• InChIKey: LZGTXCGLSSRHGN-MDSNTXQBSA-N
• XLogP: 17.76
• TPSA: 377.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.11
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	9
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 (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 159500071) is tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CCC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.CCC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is LZGTXCGLSSRHGN-MDSNTXQBSA-N. The full InChI is InChI=1S/C48H52F2N8O5.C48H53F2N7O4.C5H9NO4/c1-6-39(59)56-40(24(2)3)45(61)57-23-47(15-16-47)21-38(57)42-51-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)48(49,50)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)58(41)44(60)25(4)52-46(62)63-5;1-7-39(58)55-40(25(2)3)44(59)56-24-47(16-17-47)22-38(56)42-51-23-37(54-42)28-10-14-32-31-13-9-26(19-33(31)48(49,50)34(32)20-28)27-11-15-35-36(21-27)53-43(52-35)41-29-8-12-30(18-29)57(41)45(60)61-46(4,5)6;1-3(4(7)8)6-5(9)10-2/h8-10,12-14,18-20,22,24-25,29-30,38,40-41H,6-7,11,15-17,21,23H2,1-5H3,(H,51,55)(H,52,62)(H,53,54)(H,56,59);9-11,13-15,19-21,23,25,29-30,38,40-41H,7-8,12,16-18,22,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,58);3H,1-2H3,(H,6,9)(H,7,8)/t25-,29-,30+,38-,40+,41-;29-,30+,38-,40+,41-;3-/m000/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1836.11 g/mol, XLogP of 17.76, 20 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 159500071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).