[(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C54H48N8O6 — CID 87224009

About [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 87224009) has the molecular formula C54H48N8O6 and a molecular weight of 905.03 g/mol. Its IUPAC name is [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 87224009
• Molecular Formula: C54H48N8O6
• Molecular Weight: 905.03 g/mol
• Exact Mass: 904.37
• IUPAC Name: [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](c7ccccc7)N(C)C(=O)O)[nH]c6c5)ccc4c3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C54H48N8O6/c1-60(54(66)67)48(30-11-7-4-8-12-30)52(64)62-44-26-38(44)28-46(62)50-56-40-20-18-36(24-42(40)58-50)34-16-14-31-21-33(15-13-32(31)22-34)35-17-19-39-41(23-35)57-49(55-39)45-27-37-25-43(37)61(45)51(63)47(59-53(65)68-2)29-9-5-3-6-10-29/h3-24,37-38,43-48H,25-28H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,66,67)/t37-,38-,43-,44-,45+,46+,47+,48-/m1/s1
• InChIKey: ORCAPWKVDJVBCE-VPZHPRFESA-N
• XLogP: 9.70
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.03
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The IUPAC name of [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 87224009) is [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The canonical SMILES for [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](c7ccccc7)N(C)C(=O)O)[nH]c6c5)ccc4c3)cc2[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is ORCAPWKVDJVBCE-VPZHPRFESA-N. The full InChI is InChI=1S/C54H48N8O6/c1-60(54(66)67)48(30-11-7-4-8-12-30)52(64)62-44-26-38(44)28-46(62)50-56-40-20-18-36(24-42(40)58-50)34-16-14-31-21-33(15-13-32(31)22-34)35-17-19-39-41(23-35)57-49(55-39)45-27-37-25-43(37)61(45)51(63)47(59-53(65)68-2)29-9-5-3-6-10-29/h3-24,37-38,43-48H,25-28H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,66,67)/t37-,38-,43-,44-,45+,46+,47+,48-/m1/s1.

What are the key properties of [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

[(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 905.03 g/mol, XLogP of 9.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 87224009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).