3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one

C38H42N6O2 — CID 134570499

About 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one

3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one (PubChem CID 134570499) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
• PubChem CID: 134570499
• Molecular Formula: C38H42N6O2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.34
• IUPAC Name: 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1C2=C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)CC(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H42N6O2/c1-21(2)13-35(45)43-31-15-27(31)17-33(43)37-39-19-29(41-37)25-9-5-23(6-10-25)24-7-11-26(12-8-24)30-20-40-38(42-30)34-18-28-16-32(28)44(34)36(46)14-22(3)4/h5-12,15,19-22,27-28,32-34H,13-14,16-18H2,1-4H3,(H,39,41)(H,40,42)/t27-,28-,32-,33+,34+/m1/s1
• InChIKey: ZYEJNHLBQMZRNC-VBVDUOJQSA-N
• XLogP: 7.68
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one (CID 134570499) is 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one is CC(C)CC(=O)N1C2=C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)CC(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?

The InChIKey is ZYEJNHLBQMZRNC-VBVDUOJQSA-N. The full InChI is InChI=1S/C38H42N6O2/c1-21(2)13-35(45)43-31-15-27(31)17-33(43)37-39-19-29(41-37)25-9-5-23(6-10-25)24-7-11-26(12-8-24)30-20-40-38(42-30)34-18-28-16-32(28)44(34)36(46)14-22(3)4/h5-12,15,19-22,27-28,32-34H,13-14,16-18H2,1-4H3,(H,39,41)(H,40,42)/t27-,28-,32-,33+,34+/m1/s1.

What are the key properties of 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?

3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one has a molecular weight of 614.79 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(3S,5S)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one is sourced from PubChem (CID 134570499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).