3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one

C40H48N6O2 — CID 130457046

About 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one

3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one (PubChem CID 130457046) has the molecular formula C40H48N6O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one
• PubChem CID: 130457046
• Molecular Formula: C40H48N6O2
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.38
• IUPAC Name: 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one
• SMILES: CC(C)CC(=O)N1C2C(C)C2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6C(C)C6N5C(=O)CC(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H48N6O2/c1-21(2)15-35(47)45-33(17-29-23(5)37(29)45)39-41-19-31(43-39)27-11-7-25(8-12-27)26-9-13-28(14-10-26)32-20-42-40(44-32)34-18-30-24(6)38(30)46(34)36(48)16-22(3)4/h7-14,19-24,29-30,33-34,37-38H,15-18H2,1-6H3,(H,41,43)(H,42,44)/t23?,24?,29?,30?,33-,34-,37?,38?/m0/s1
• InChIKey: LYAPGKZPFQWPKU-XAVYVMOQSA-N
• XLogP: 8.04
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one?

The IUPAC name of 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one (CID 130457046) is 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one?

The canonical SMILES for 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one is CC(C)CC(=O)N1C2C(C)C2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6C(C)C6N5C(=O)CC(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one?

The InChIKey is LYAPGKZPFQWPKU-XAVYVMOQSA-N. The full InChI is InChI=1S/C40H48N6O2/c1-21(2)15-35(47)45-33(17-29-23(5)37(29)45)39-41-19-31(43-39)27-11-7-25(8-12-27)26-9-13-28(14-10-26)32-20-42-40(44-32)34-18-30-24(6)38(30)46(34)36(48)16-22(3)4/h7-14,19-24,29-30,33-34,37-38H,15-18H2,1-6H3,(H,41,43)(H,42,44)/t23?,24?,29?,30?,33-,34-,37?,38?/m0/s1.

What are the key properties of 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one?

3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one has a molecular weight of 644.86 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(3S)-6-methyl-3-[5-[4-[4-[2-[(3S)-6-methyl-2-(3-methylbutanoyl)-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]butan-1-one is sourced from PubChem (CID 130457046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).