tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C49H52F2N6O6 — CID 134355106

IUPACtert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)n1c(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CC[C@H](C7)N6C(=O)OC(C)(C)C)n(C(C)=O)c5c4)ccc2-3)cnc1[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C49H52F2N6O6/c1-26(58)55-38-22-29(12-16-37(38)53-43(55)41-31-9-13-32(19-31)57(41)45(61)63-47(6,7)8)28-10-14-33-34-15-11-30(21-36(34)49(50,51)35(33)20-28)40-24-52-42(56(40)27(2)59)39-23-48(17-18-48)25-54(39)44(60)62-46(3,4)5/h10-12,14-16,20-22,24,31-32,39,41H,9,13,17-19,23,25H2,1-8H3/t31?,32-,39+,41?/m1/s1
InChIKeyZSBCLTQWCNYQAQ-DUNWQIQASA-N
MW858.99 g/mol
LogP10.93
Rot. Bonds4

About tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134355106) has the molecular formula C49H52F2N6O6 and a molecular weight of 858.99 g/mol. Its IUPAC name is tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134355106
Molecular FormulaC49H52F2N6O6
Molecular Weight858.99 g/mol
Exact Mass858.39
IUPAC Nametert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)n1c(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CC[C@H](C7)N6C(=O)OC(C)(C)C)n(C(C)=O)c5c4)ccc2-3)cnc1[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C49H52F2N6O6/c1-26(58)55-38-22-29(12-16-37(38)53-43(55)41-31-9-13-32(19-31)57(41)45(61)63-47(6,7)8)28-10-14-33-34-15-11-30(21-36(34)49(50,51)35(33)20-28)40-24-52-42(56(40)27(2)59)39-23-48(17-18-48)25-54(39)44(60)62-46(3,4)5/h10-12,14-16,20-22,24,31-32,39,41H,9,13,17-19,23,25H2,1-8H3/t31?,32-,39+,41?/m1/s1
InChIKeyZSBCLTQWCNYQAQ-DUNWQIQASA-N
XLogP10.93
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 134355106) is tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)n1c(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CC[C@H](C7)N6C(=O)OC(C)(C)C)n(C(C)=O)c5c4)ccc2-3)cnc1[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZSBCLTQWCNYQAQ-DUNWQIQASA-N. The full InChI is InChI=1S/C49H52F2N6O6/c1-26(58)55-38-22-29(12-16-37(38)53-43(55)41-31-9-13-32(19-31)57(41)45(61)63-47(6,7)8)28-10-14-33-34-15-11-30(21-36(34)49(50,51)35(33)20-28)40-24-52-42(56(40)27(2)59)39-23-48(17-18-48)25-54(39)44(60)62-46(3,4)5/h10-12,14-16,20-22,24,31-32,39,41H,9,13,17-19,23,25H2,1-8H3/t31?,32-,39+,41?/m1/s1.
What are the key properties of tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 858.99 g/mol, XLogP of 10.93, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-3-[1-acetyl-6-[7-[3-acetyl-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]-9,9-difluorofluoren-2-yl]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134355106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).