methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate

C50H53N7O5 — CID 123273557

About methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123273557) has the molecular formula C50H53N7O5 and a molecular weight of 832.02 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123273557
• Molecular Formula: C50H53N7O5
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.41
• IUPAC Name: methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)CC(C)C)[nH]c5c4)c4c5ccc(o5)c34)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C50H53N7O5/c1-25(2)20-41(58)56-32-13-10-31(21-32)46(56)48-52-36-17-12-29(23-37(36)53-48)35-16-15-34(42-39-18-19-40(62-39)43(35)42)27-6-8-28(9-7-27)38-24-51-47(54-38)45-30-11-14-33(22-30)57(45)49(59)44(26(3)4)55-50(60)61-5/h6-9,12,15-19,23-26,30-33,44-46H,10-11,13-14,20-22H2,1-5H3,(H,51,54)(H,52,53)(H,55,60)
• InChIKey: AQARJORDXRWGFF-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 149.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate (CID 123273557) is methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)CC(C)C)[nH]c5c4)c4c5ccc(o5)c34)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is AQARJORDXRWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N7O5/c1-25(2)20-41(58)56-32-13-10-31(21-32)46(56)48-52-36-17-12-29(23-37(36)53-48)35-16-15-34(42-39-18-19-40(62-39)43(35)42)27-6-8-28(9-7-27)38-24-51-47(54-38)45-30-11-14-33(22-30)57(45)49(59)44(26(3)4)55-50(60)61-5/h6-9,12,15-19,23-26,30-33,44-46H,10-11,13-14,20-22H2,1-5H3,(H,51,54)(H,52,53)(H,55,60).

What are the key properties of methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 832.02 g/mol, XLogP of 10.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).