methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H54N8O6 — CID 56645096

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

methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56645096) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56645096
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H]2CC[C@@]1(c1ncc(-c3ccc4cc(-c5ccc6nc([C@@]78CC[C@@H](CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]c6c5)ccc4c3)[nH]1)C2)C(C)C
• InChI: InChI=1S/C46H54N8O6/c1-25(2)37(51-43(57)59-5)39(55)53-23-27-13-15-45(53,20-27)41-47-22-36(50-41)33-10-9-29-17-30(7-8-31(29)18-33)32-11-12-34-35(19-32)49-42(48-34)46-16-14-28(21-46)24-54(46)40(56)38(26(3)4)52-44(58)60-6/h7-12,17-19,22,25-28,37-38H,13-16,20-21,23-24H2,1-6H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t27-,28-,37+,38+,45+,46+/m1/s1
• InChIKey: NGPNGQMYGLENKK-ZWDXREJUSA-N
• XLogP: 7.21
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56645096) is methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-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-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H]2CC[C@@]1(c1ncc(-c3ccc4cc(-c5ccc6nc([C@@]78CC[C@@H](CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]c6c5)ccc4c3)[nH]1)C2)C(C)C.

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

The InChIKey is NGPNGQMYGLENKK-ZWDXREJUSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-25(2)37(51-43(57)59-5)39(55)53-23-27-13-15-45(53,20-27)41-47-22-36(50-41)33-10-9-29-17-30(7-8-31(29)18-33)32-11-12-34-35(19-32)49-42(48-34)46-16-14-28(21-46)24-54(46)40(56)38(26(3)4)52-44(58)60-6/h7-12,17-19,22,25-28,37-38H,13-16,20-21,23-24H2,1-6H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t27-,28-,37+,38+,45+,46+/m1/s1.

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

methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.99 g/mol, XLogP of 7.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56645096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).