2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

C51H51F3N6O8 — CID 75097088

About 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 75097088) has the molecular formula C51H51F3N6O8 and a molecular weight of 933.00 g/mol. Its IUPAC name is 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 75097088
• Molecular Formula: C51H51F3N6O8
• Molecular Weight: 933.00 g/mol
• Exact Mass: 932.37
• IUPAC Name: 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: O=C1CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(Cc2ccccc2)C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C51H51F3N6O8/c52-51(53,54)37-21-16-35(17-22-37)29-41-48(65)58-40(28-33-12-6-2-7-13-33)47(64)59-42(49(66)60-43(50(67)68)31-34-14-8-3-9-15-34)30-36-18-23-38(24-19-36)55-44(61)26-27-45(62)56-39(46(63)57-41)25-20-32-10-4-1-5-11-32/h1-19,21-24,39-43H,20,25-31H2,(H,55,61)(H,56,62)(H,57,63)(H,58,65)(H,59,64)(H,60,66)(H,67,68)
• InChIKey: WZLYMRJSHIQNQU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 211.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 75097088) is 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is O=C1CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(Cc2ccccc2)C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is WZLYMRJSHIQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51F3N6O8/c52-51(53,54)37-21-16-35(17-22-37)29-41-48(65)58-40(28-33-12-6-2-7-13-33)47(64)59-42(49(66)60-43(50(67)68)31-34-14-8-3-9-15-34)30-36-18-23-38(24-19-36)55-44(61)26-27-45(62)56-39(46(63)57-41)25-20-32-10-4-1-5-11-32/h1-19,21-24,39-43H,20,25-31H2,(H,55,61)(H,56,62)(H,57,63)(H,58,65)(H,59,64)(H,60,66)(H,67,68).

What are the key properties of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 933.00 g/mol, XLogP of 4.85, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75097088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).