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

C31H38Cl2N6OS — CID 142631861

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

N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142631861) has the molecular formula C31H38Cl2N6OS and a molecular weight of 613.66 g/mol. Its IUPAC name is N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• PubChem CID: 142631861
• Molecular Formula: C31H38Cl2N6OS
• Molecular Weight: 613.66 g/mol
• Exact Mass: 612.22
• IUPAC Name: N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• SMILES: CCCCNC(=S)N(Cc1cccc(Cl)c1Cl)C[C@@H](NC(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC
• InChI: InChI=1S/C31H38Cl2N6OS/c1-4-6-14-36-31(41)38(19-25-8-7-9-27(32)30(25)33)20-28(22(3)5-2)37-29(40)15-26-17-35-21-39(26)18-24-12-10-23(16-34)11-13-24/h7-13,17,21-22,28H,4-6,14-15,18-20H2,1-3H3,(H,36,41)(H,37,40)/t22-,28+/m0/s1
• InChIKey: OCYPGDXXWARGMD-RBISFHTESA-N
• XLogP: 6.36
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 142631861) is N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

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

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

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

The InChIKey is OCYPGDXXWARGMD-RBISFHTESA-N. The full InChI is InChI=1S/C31H38Cl2N6OS/c1-4-6-14-36-31(41)38(19-25-8-7-9-27(32)30(25)33)20-28(22(3)5-2)37-29(40)15-26-17-35-21-39(26)18-24-12-10-23(16-34)11-13-24/h7-13,17,21-22,28H,4-6,14-15,18-20H2,1-3H3,(H,36,41)(H,37,40)/t22-,28+/m0/s1.

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

N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 613.66 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142631861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).