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

C34H37N7O4S — CID 142631617

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide (PubChem CID 142631617) has the molecular formula C34H37N7O4S and a molecular weight of 639.78 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide
• PubChem CID: 142631617
• Molecular Formula: C34H37N7O4S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.26
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)Nc1ccc(OC)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C34H37N7O4S/c1-4-24(2)32(38-33(42)17-30-19-36-23-40(30)21-26-7-5-25(18-35)6-8-26)22-39(20-27-9-13-29(14-10-27)41(43)44)34(46)37-28-11-15-31(45-3)16-12-28/h5-16,19,23-24,32H,4,17,20-22H2,1-3H3,(H,37,46)(H,38,42)/t24-,32+/m0/s1
• InChIKey: VQECSRKSDLQQFJ-NRUKRWIHSA-N
• XLogP: 5.69
• TPSA: 138.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide (CID 142631617) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)Nc1ccc(OC)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is VQECSRKSDLQQFJ-NRUKRWIHSA-N. The full InChI is InChI=1S/C34H37N7O4S/c1-4-24(2)32(38-33(42)17-30-19-36-23-40(30)21-26-7-5-25(18-35)6-8-26)22-39(20-27-9-13-29(14-10-27)41(43)44)34(46)37-28-11-15-31(45-3)16-12-28/h5-16,19,23-24,32H,4,17,20-22H2,1-3H3,(H,37,46)(H,38,42)/t24-,32+/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide has a molecular weight of 639.78 g/mol, XLogP of 5.69, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).