(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C36H36N8O4 — CID 66982489

About (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66982489) has the molecular formula C36H36N8O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 66982489
• Molecular Formula: C36H36N8O4
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.29
• IUPAC Name: (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)O)[nH]5)cnc4c3)cc2)[nH]1
• InChI: InChI=1S/C36H36N8O4/c1-36(2,3)48-35(47)44-29-12-22(29)14-31(44)33-38-15-25(41-33)19-6-4-18(5-7-19)20-8-9-23-24(10-20)37-16-26(40-23)27-17-39-32(42-27)30-13-21-11-28(21)43(30)34(45)46/h4-10,15-17,21-22,28-31H,11-14H2,1-3H3,(H,38,41)(H,39,42)(H,45,46)/t21-,22+,28-,29-,30+,31+/m1/s1
• InChIKey: IKVOIGSAGOPUMK-IUSMLJPDSA-N
• XLogP: 6.96
• TPSA: 153.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66982489) is (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)O)[nH]5)cnc4c3)cc2)[nH]1.

What is the InChIKey of (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is IKVOIGSAGOPUMK-IUSMLJPDSA-N. The full InChI is InChI=1S/C36H36N8O4/c1-36(2,3)48-35(47)44-29-12-22(29)14-31(44)33-38-15-25(41-33)19-6-4-18(5-7-19)20-8-9-23-24(10-20)37-16-26(40-23)27-17-39-32(42-27)30-13-21-11-28(21)43(30)34(45)46/h4-10,15-17,21-22,28-31H,11-14H2,1-3H3,(H,38,41)(H,39,42)(H,45,46)/t21-,22+,28-,29-,30+,31+/m1/s1.

What are the key properties of (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 644.74 g/mol, XLogP of 6.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66982489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).