benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C47H47N7O5 — CID 135314950

About benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 135314950) has the molecular formula C47H47N7O5 and a molecular weight of 789.94 g/mol. Its IUPAC name is benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 135314950
• Molecular Formula: C47H47N7O5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.36
• IUPAC Name: benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C47H47N7O5/c1-26(2)42(52-46(56)58-3)45(55)53-38-19-34(38)21-40(53)43-49-24-37(51-43)33-16-15-31-17-30(13-14-32(31)18-33)28-9-11-29(12-10-28)36-23-48-44(50-36)41-22-35-20-39(35)54(41)47(57)59-25-27-7-5-4-6-8-27/h4-18,23-24,26,34-35,38-42H,19-22,25H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t34-,35-,38-,39-,40+,41?,42?/m1/s1
• InChIKey: PGRZXJRRZXSSHT-QJRWALSYSA-N
• XLogP: 8.80
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 135314950) is benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is PGRZXJRRZXSSHT-QJRWALSYSA-N. The full InChI is InChI=1S/C47H47N7O5/c1-26(2)42(52-46(56)58-3)45(55)53-38-19-34(38)21-40(53)43-49-24-37(51-43)33-16-15-31-17-30(13-14-32(31)18-33)28-9-11-29(12-10-28)36-23-48-44(50-36)41-22-35-20-39(35)54(41)47(57)59-25-27-7-5-4-6-8-27/h4-18,23-24,26,34-35,38-42H,19-22,25H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t34-,35-,38-,39-,40+,41?,42?/m1/s1.

What are the key properties of benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 789.94 g/mol, XLogP of 8.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 135314950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).