[(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

C46H42N8O6 — CID 69075909

About [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 69075909) has the molecular formula C46H42N8O6 and a molecular weight of 802.89 g/mol. Its IUPAC name is [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 69075909
• Molecular Formula: C46H42N8O6
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.32
• IUPAC Name: [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: O=C(O)N[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6CC6N5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H42N8O6/c55-43(39(51-45(57)58)29-7-3-1-4-8-29)53-35-19-31(35)21-37(53)41-47-23-33(49-41)27-15-11-25(12-16-27)26-13-17-28(18-14-26)34-24-48-42(50-34)38-22-32-20-36(32)54(38)44(56)40(52-46(59)60)30-9-5-2-6-10-30/h1-18,23-24,31-32,35-40,51-52H,19-22H2,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t31-,32-,35?,36?,37+,38+,39-,40-/m1/s1
• InChIKey: BHYBGHMJNLADNA-VCFZOQJESA-N
• XLogP: 7.48
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 69075909) is [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)N[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6CC6N5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is BHYBGHMJNLADNA-VCFZOQJESA-N. The full InChI is InChI=1S/C46H42N8O6/c55-43(39(51-45(57)58)29-7-3-1-4-8-29)53-35-19-31(35)21-37(53)41-47-23-33(49-41)27-15-11-25(12-16-27)26-13-17-28(18-14-26)34-24-48-42(50-34)38-22-32-20-36(32)54(38)44(56)40(52-46(59)60)30-9-5-2-6-10-30/h1-18,23-24,31-32,35-40,51-52H,19-22H2,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t31-,32-,35?,36?,37+,38+,39-,40-/m1/s1.

What are the key properties of [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

[(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 802.89 g/mol, XLogP of 7.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(3S,5R)-3-[5-[4-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 69075909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).