2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide

C33H34Cl2N6O2S — CID 142631885

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide (PubChem CID 142631885) has the molecular formula C33H34Cl2N6O2S and a molecular weight of 649.65 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide
• PubChem CID: 142631885
• Molecular Formula: C33H34Cl2N6O2S
• Molecular Weight: 649.65 g/mol
• Exact Mass: 648.18
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide
• SMILES: CC(C)C[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(O)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H34Cl2N6O2S/c1-22(2)14-27(38-31(43)15-28-17-37-21-41(28)18-24-8-6-23(16-36)7-9-24)20-40(19-25-4-3-5-30(34)32(25)35)33(44)39-26-10-12-29(42)13-11-26/h3-13,17,21-22,27,42H,14-15,18-20H2,1-2H3,(H,38,43)(H,39,44)/t27-/m0/s1
• InChIKey: ANUQJXTULFCMFV-MHZLTWQESA-N
• XLogP: 6.79
• TPSA: 106.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide (CID 142631885) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide is CC(C)C[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(O)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide?

The InChIKey is ANUQJXTULFCMFV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34Cl2N6O2S/c1-22(2)14-27(38-31(43)15-28-17-37-21-41(28)18-24-8-6-23(16-36)7-9-24)20-40(19-25-4-3-5-30(34)32(25)35)33(44)39-26-10-12-29(42)13-11-26/h3-13,17,21-22,27,42H,14-15,18-20H2,1-2H3,(H,38,43)(H,39,44)/t27-/m0/s1.

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide has a molecular weight of 649.65 g/mol, XLogP of 6.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-4-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).