methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H58N8O6 — CID 86762794

About methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86762794) has the molecular formula C52H58N8O6 and a molecular weight of 891.09 g/mol. Its IUPAC name is methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86762794
• Molecular Formula: C52H58N8O6
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.45
• IUPAC Name: methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc(C7NC8(C(=O)C(NC(=O)OC)C(C)C)CCC7C8)[nH]c6c5)cc4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C52H58N8O6/c1-27(2)42(57-50(63)65-5)46(61)52-22-21-36(26-52)44(59-52)47-53-38-19-16-33(24-40(38)55-47)31-11-7-29(8-12-31)30-9-13-32(14-10-30)34-17-20-39-41(25-34)56-48(54-39)45-35-15-18-37(23-35)60(45)49(62)43(28(3)4)58-51(64)66-6/h7-14,16-17,19-20,24-25,27-28,35-37,42-45,59H,15,18,21-23,26H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)
• InChIKey: HNQLAPJUIYMYHY-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86762794) is methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc(C7NC8(C(=O)C(NC(=O)OC)C(C)C)CCC7C8)[nH]c6c5)cc4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HNQLAPJUIYMYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N8O6/c1-27(2)42(57-50(63)65-5)46(61)52-22-21-36(26-52)44(59-52)47-53-38-19-16-33(24-40(38)55-47)31-11-7-29(8-12-31)30-9-13-32(14-10-30)34-17-20-39-41(25-34)56-48(54-39)45-35-15-18-37(23-35)60(45)49(62)43(28(3)4)58-51(64)66-6/h7-14,16-17,19-20,24-25,27-28,35-37,42-45,59H,15,18,21-23,26H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64).

What are the key properties of methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 891.09 g/mol, XLogP of 9.01, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86762794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).