(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid

C38H39F3N4O4 — CID 150996120

About (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid (PubChem CID 150996120) has the molecular formula C38H39F3N4O4 and a molecular weight of 672.75 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
• PubChem CID: 150996120
• Molecular Formula: C38H39F3N4O4
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.29
• IUPAC Name: (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)O
• InChI: InChI=1S/C38H39F3N4O4/c1-25(2)24-33(37(48)49)43-36(47)34(27-8-4-3-5-9-27)45-22-20-44(21-23-45)30-18-16-29(17-19-30)42-35(46)32-11-7-6-10-31(32)26-12-14-28(15-13-26)38(39,40)41/h3-19,25,33-34H,20-24H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)/t33-,34?/m0/s1
• InChIKey: LTCZNFRIRIRWNN-CDRRMRQFSA-N
• XLogP: 7.10
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid (CID 150996120) is (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)O.

What is the InChIKey of (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid?

The InChIKey is LTCZNFRIRIRWNN-CDRRMRQFSA-N. The full InChI is InChI=1S/C38H39F3N4O4/c1-25(2)24-33(37(48)49)43-36(47)34(27-8-4-3-5-9-27)45-22-20-44(21-23-45)30-18-16-29(17-19-30)42-35(46)32-11-7-6-10-31(32)26-12-14-28(15-13-26)38(39,40)41/h3-19,25,33-34H,20-24H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)/t33-,34?/m0/s1.

What are the key properties of (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid?

(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 672.75 g/mol, XLogP of 7.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 150996120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).