methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C59H70N8O6 — CID 123421576

About methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123421576) has the molecular formula C59H70N8O6 and a molecular weight of 987.26 g/mol. Its IUPAC name is methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123421576
• Molecular Formula: C59H70N8O6
• Molecular Weight: 987.26 g/mol
• Exact Mass: 986.54
• IUPAC Name: methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC(CC2)C1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc(C7C8CCC(CC8)N7C(=O)C(NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4C)cc2[nH]1)C(C)C
• InChI: InChI=1S/C59H70N8O6/c1-31(2)50(64-58(70)72-6)56(68)66-42-20-14-36(15-21-42)52(66)54-60-46-24-18-40(29-48(46)62-54)44-27-34-8-10-35-12-13-38(33(5)26-39(44)11-9-34)28-45(35)41-19-25-47-49(30-41)63-55(61-47)53-37-16-22-43(23-17-37)67(53)57(69)51(32(3)4)65-59(71)73-7/h9,11-13,18-19,24-25,27-33,36-37,42-43,50-53H,8,10,14-17,20-23,26H2,1-7H3,(H,60,62)(H,61,63)(H,64,70)(H,65,71)
• InChIKey: DMZANRGRJBRYGV-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.26
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123421576) is methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(CC2)C1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc(C7C8CCC(CC8)N7C(=O)C(NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4C)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DMZANRGRJBRYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70N8O6/c1-31(2)50(64-58(70)72-6)56(68)66-42-20-14-36(15-21-42)52(66)54-60-46-24-18-40(29-48(46)62-54)44-27-34-8-10-35-12-13-38(33(5)26-39(44)11-9-34)28-45(35)41-19-25-47-49(30-41)63-55(61-47)53-37-16-22-43(23-17-37)67(53)57(69)51(32(3)4)65-59(71)73-7/h9,11-13,18-19,24-25,27-33,36-37,42-43,50-53H,8,10,14-17,20-23,26H2,1-7H3,(H,60,62)(H,61,63)(H,64,70)(H,65,71).

What are the key properties of methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 987.26 g/mol, XLogP of 10.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[6-[11-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123421576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).