3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide

C36H48N6O2 — CID 130279050

About 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide

3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide (PubChem CID 130279050) has the molecular formula C36H48N6O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide
• PubChem CID: 130279050
• Molecular Formula: C36H48N6O2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.38
• IUPAC Name: 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide
• SMILES: CC(C)CC(=O)NC(c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)CC(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C36H48N6O2/c1-21(2)17-31(43)41-33(23(5)6)35-37-19-29(39-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-20-38-36(40-30)34(24(7)8)42-32(44)18-22(3)4/h9-16,19-24,33-34H,17-18H2,1-8H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)/t33-,34?/m0/s1
• InChIKey: YTIPHRTYLVIHHD-CDRRMRQFSA-N
• XLogP: 7.85
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide?

The IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide (CID 130279050) is 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide.

What is the SMILES notation for 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide?

The canonical SMILES for 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide is CC(C)CC(=O)NC(c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)CC(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide?

The InChIKey is YTIPHRTYLVIHHD-CDRRMRQFSA-N. The full InChI is InChI=1S/C36H48N6O2/c1-21(2)17-31(43)41-33(23(5)6)35-37-19-29(39-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-20-38-36(40-30)34(24(7)8)42-32(44)18-22(3)4/h9-16,19-24,33-34H,17-18H2,1-8H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)/t33-,34?/m0/s1.

What are the key properties of 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide?

3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide has a molecular weight of 596.82 g/mol, XLogP of 7.85, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide is sourced from PubChem (CID 130279050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).