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

C37H37ClN6OS — CID 142631532

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

N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142631532) has the molecular formula C37H37ClN6OS and a molecular weight of 649.26 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• PubChem CID: 142631532
• Molecular Formula: C37H37ClN6OS
• Molecular Weight: 649.26 g/mol
• Exact Mass: 648.24
• IUPAC Name: N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=S)Nc1cccc(Cl)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C37H37ClN6OS/c1-3-26(2)35(42-36(45)19-33-21-40-25-44(33)22-28-16-14-27(20-39)15-17-28)24-43(37(46)41-32-12-7-11-31(38)18-32)23-30-10-6-9-29-8-4-5-13-34(29)30/h4-18,21,25-26,35H,3,19,22-24H2,1-2H3,(H,41,46)(H,42,45)/t26-,35+/m0/s1
• InChIKey: AGUHXKCJMKPZCU-OSPAZUARSA-N
• XLogP: 7.58
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.26
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 142631532) is N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

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

The canonical SMILES for N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=S)Nc1cccc(Cl)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is AGUHXKCJMKPZCU-OSPAZUARSA-N. The full InChI is InChI=1S/C37H37ClN6OS/c1-3-26(2)35(42-36(45)19-33-21-40-25-44(33)22-28-16-14-27(20-39)15-17-28)24-43(37(46)41-32-12-7-11-31(38)18-32)23-30-10-6-9-29-8-4-5-13-34(29)30/h4-18,21,25-26,35H,3,19,22-24H2,1-2H3,(H,41,46)(H,42,45)/t26-,35+/m0/s1.

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

N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 649.26 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142631532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).