tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C56H64F2N6O4 — CID 129118091

IUPACtert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3ccc(-c4cc5cc(F)c4CCc4cc(F)c(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C56H64F2N6O4/c1-55(2,3)67-53(65)63-47-13-9-7-11-35(47)29-49(63)51-59-43-21-17-33(27-45(43)61-51)39-23-31-16-20-38-40(24-32(26-42(38)58)15-19-37(39)41(57)25-31)34-18-22-44-46(28-34)62-52(60-44)50-30-36-12-8-10-14-48(36)64(50)54(66)68-56(4,5)6/h17-18,21-28,35-36,47-50H,7-16,19-20,29-30H2,1-6H3,(H,59,61)(H,60,62)/t35-,36-,47-,48-,49-,50-/m0/s1
InChIKeyVRCZDNPCYREXAS-NAJRDONUSA-N
MW923.16 g/mol
LogP13.42
Rot. Bonds4

About tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 129118091) has the molecular formula C56H64F2N6O4 and a molecular weight of 923.16 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID129118091
Molecular FormulaC56H64F2N6O4
Molecular Weight923.16 g/mol
Exact Mass922.50
IUPAC Nametert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3ccc(-c4cc5cc(F)c4CCc4cc(F)c(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C56H64F2N6O4/c1-55(2,3)67-53(65)63-47-13-9-7-11-35(47)29-49(63)51-59-43-21-17-33(27-45(43)61-51)39-23-31-16-20-38-40(24-32(26-42(38)58)15-19-37(39)41(57)25-31)34-18-22-44-46(28-34)62-52(60-44)50-30-36-12-8-10-14-48(36)64(50)54(66)68-56(4,5)6/h17-18,21-28,35-36,47-50H,7-16,19-20,29-30H2,1-6H3,(H,59,61)(H,60,62)/t35-,36-,47-,48-,49-,50-/m0/s1
InChIKeyVRCZDNPCYREXAS-NAJRDONUSA-N
XLogP13.42
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.16
LogP ≤ 513.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 129118091) is tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(-c4cc5cc(F)c4CCc4cc(F)c(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is VRCZDNPCYREXAS-NAJRDONUSA-N. The full InChI is InChI=1S/C56H64F2N6O4/c1-55(2,3)67-53(65)63-47-13-9-7-11-35(47)29-49(63)51-59-43-21-17-33(27-45(43)61-51)39-23-31-16-20-38-40(24-32(26-42(38)58)15-19-37(39)41(57)25-31)34-18-22-44-46(28-34)62-52(60-44)50-30-36-12-8-10-14-48(36)64(50)54(66)68-56(4,5)6/h17-18,21-28,35-36,47-50H,7-16,19-20,29-30H2,1-6H3,(H,59,61)(H,60,62)/t35-,36-,47-,48-,49-,50-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 923.16 g/mol, XLogP of 13.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 129118091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).