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]-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

C56H66N6O4 — CID 126735488

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]-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(-c4cc5ccc4CCc4ccc(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/C56H66N6O4/c1-55(2,3)65-53(63)61-47-13-9-7-11-39(47)31-49(61)51-57-43-25-23-37(29-45(43)59-51)41-27-33-15-19-35(41)21-17-34-16-20-36(22-18-33)42(28-34)38-24-26-44-46(30-38)60-52(58-44)50-32-40-12-8-10-14-48(40)62(50)54(64)66-56(4,5)6/h15-16,19-20,23-30,39-40,47-50H,7-14,17-18,21-22,31-32H2,1-6H3,(H,57,59)(H,58,60)/t39-,40-,47-,48-,49-,50-/m0/s1
InChIKeyHJCLWXIYOOHOEP-PBUQQEINSA-N
MW887.18 g/mol
LogP13.14
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]-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]-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 126735488) has the molecular formula C56H66N6O4 and a molecular weight of 887.18 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]-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]-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 CID126735488
Molecular FormulaC56H66N6O4
Molecular Weight887.18 g/mol
Exact Mass886.51
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]-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(-c4cc5ccc4CCc4ccc(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/C56H66N6O4/c1-55(2,3)65-53(63)61-47-13-9-7-11-39(47)31-49(61)51-57-43-25-23-37(29-45(43)59-51)41-27-33-15-19-35(41)21-17-34-16-20-36(22-18-33)42(28-34)38-24-26-44-46(30-38)60-52(58-44)50-32-40-12-8-10-14-48(40)62(50)54(64)66-56(4,5)6/h15-16,19-20,23-30,39-40,47-50H,7-14,17-18,21-22,31-32H2,1-6H3,(H,57,59)(H,58,60)/t39-,40-,47-,48-,49-,50-/m0/s1
InChIKeyHJCLWXIYOOHOEP-PBUQQEINSA-N
XLogP13.14
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.18
LogP ≤ 513.14
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]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-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]-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 126735488) 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]-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]-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]-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(-c4cc5ccc4CCc4ccc(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]-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 HJCLWXIYOOHOEP-PBUQQEINSA-N. The full InChI is InChI=1S/C56H66N6O4/c1-55(2,3)65-53(63)61-47-13-9-7-11-39(47)31-49(61)51-57-43-25-23-37(29-45(43)59-51)41-27-33-15-19-35(41)21-17-34-16-20-36(22-18-33)42(28-34)38-24-26-44-46(30-38)60-52(58-44)50-32-40-12-8-10-14-48(40)62(50)54(64)66-56(4,5)6/h15-16,19-20,23-30,39-40,47-50H,7-14,17-18,21-22,31-32H2,1-6H3,(H,57,59)(H,58,60)/t39-,40-,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]-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]-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 887.18 g/mol, XLogP of 13.14, 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]-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 126735488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).