1-[[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]cyclopropane-1-carboxylic acid

C46H47F3N6O8 — CID 75097089

About 1-[[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]cyclopropane-1-carboxylic acid

1-[[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]cyclopropane-1-carboxylic acid (PubChem CID 75097089) has the molecular formula C46H47F3N6O8 and a molecular weight of 868.91 g/mol. Its IUPAC name is 1-[[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]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[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]cyclopropane-1-carboxylic acid
• PubChem CID: 75097089
• Molecular Formula: C46H47F3N6O8
• Molecular Weight: 868.91 g/mol
• Exact Mass: 868.34
• IUPAC Name: 1-[[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]cyclopropane-1-carboxylic 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)NC2(C(=O)O)CC2)Cc2ccc(cc2)N1
• InChI: InChI=1S/C46H47F3N6O8/c47-46(48,49)32-16-11-30(12-17-32)26-36-41(59)53-35(25-29-9-5-2-6-10-29)42(60)54-37(43(61)55-45(23-24-45)44(62)63)27-31-13-18-33(19-14-31)50-38(56)21-22-39(57)51-34(40(58)52-36)20-15-28-7-3-1-4-8-28/h1-14,16-19,34-37H,15,20-27H2,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,62,63)
• InChIKey: NQQGAFLDTAJYQS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 211.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.91
LogP ≤ 5	3.77
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 1-[[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]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[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]cyclopropane-1-carboxylic acid (CID 75097089) is 1-[[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]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[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]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[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]cyclopropane-1-carboxylic 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)NC2(C(=O)O)CC2)Cc2ccc(cc2)N1.

What is the InChIKey of 1-[[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]cyclopropane-1-carboxylic acid?

The InChIKey is NQQGAFLDTAJYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F3N6O8/c47-46(48,49)32-16-11-30(12-17-32)26-36-41(59)53-35(25-29-9-5-2-6-10-29)42(60)54-37(43(61)55-45(23-24-45)44(62)63)27-31-13-18-33(19-14-31)50-38(56)21-22-39(57)51-34(40(58)52-36)20-15-28-7-3-1-4-8-28/h1-14,16-19,34-37H,15,20-27H2,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,62,63).

What are the key properties of 1-[[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]cyclopropane-1-carboxylic acid?

1-[[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]cyclopropane-1-carboxylic acid has a molecular weight of 868.91 g/mol, XLogP of 3.77, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 75097089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).