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

C50H54N8O5 — CID 123194531

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

methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123194531) has the molecular formula C50H54N8O5 and a molecular weight of 847.03 g/mol. Its IUPAC name is methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-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-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123194531
• Molecular Formula: C50H54N8O5
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.42
• IUPAC Name: methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-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(-c5cnc(C6C7CCC(C7)N6C(=O)C(N)C(C)C)[nH]5)cc4)c4c5ccc(o5)c34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C50H54N8O5/c1-24(2)42(51)48(59)57-31-13-10-29(20-31)44(57)46-52-23-37(55-46)27-8-6-26(7-9-27)33-15-16-34(41-39-19-18-38(63-39)40(33)41)28-12-17-35-36(22-28)54-47(53-35)45-30-11-14-32(21-30)58(45)49(60)43(25(3)4)56-50(61)62-5/h6-9,12,15-19,22-25,29-32,42-45H,10-11,13-14,20-21,51H2,1-5H3,(H,52,55)(H,53,54)(H,56,61)
• InChIKey: XMANKIKTSKOOIK-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 175.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-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-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123194531) is methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-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-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-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-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-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(-c5cnc(C6C7CCC(C7)N6C(=O)C(N)C(C)C)[nH]5)cc4)c4c5ccc(o5)c34)cc2[nH]1)C(C)C.

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

The InChIKey is XMANKIKTSKOOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N8O5/c1-24(2)42(51)48(59)57-31-13-10-29(20-31)44(57)46-52-23-37(55-46)27-8-6-26(7-9-27)33-15-16-34(41-39-19-18-38(63-39)40(33)41)28-12-17-35-36(22-28)54-47(53-35)45-30-11-14-32(21-30)58(45)49(60)43(25(3)4)56-50(61)62-5/h6-9,12,15-19,22-25,29-32,42-45H,10-11,13-14,20-21,51H2,1-5H3,(H,52,55)(H,53,54)(H,56,61).

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

methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 847.03 g/mol, XLogP of 9.09, 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-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123194531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).