14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C52H54N6O8 — CID 90857004

About 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 90857004) has the molecular formula C52H54N6O8 and a molecular weight of 891.04 g/mol. Its IUPAC name is 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 90857004
• Molecular Formula: C52H54N6O8
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.40
• IUPAC Name: 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: CC(C)Cc1ccc(-c2ccc(C(C)C3NC(=O)C(Cc4ccc(C#N)cc4)NC(=O)CC(O)C(=O)Nc4ccc(cc4)CC(C(=O)O)NC(=O)C(Cc4ccccc4)NC3=O)cc2)cc1
• InChI: InChI=1S/C52H54N6O8/c1-31(2)25-34-13-17-39(18-14-34)40-21-19-38(20-22-40)32(3)47-51(64)56-43(26-33-7-5-4-6-8-33)48(61)57-44(52(65)66)28-36-15-23-41(24-16-36)54-50(63)45(59)29-46(60)55-42(49(62)58-47)27-35-9-11-37(30-53)12-10-35/h4-24,31-32,42-45,47,59H,25-29H2,1-3H3,(H,54,63)(H,55,60)(H,56,64)(H,57,61)(H,58,62)(H,65,66)
• InChIKey: WNMNRTNELYXPGL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 226.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 90857004) is 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

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

The canonical SMILES for 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is CC(C)Cc1ccc(-c2ccc(C(C)C3NC(=O)C(Cc4ccc(C#N)cc4)NC(=O)CC(O)C(=O)Nc4ccc(cc4)CC(C(=O)O)NC(=O)C(Cc4ccccc4)NC3=O)cc2)cc1.

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

The InChIKey is WNMNRTNELYXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N6O8/c1-31(2)25-34-13-17-39(18-14-34)40-21-19-38(20-22-40)32(3)47-51(64)56-43(26-33-7-5-4-6-8-33)48(61)57-44(52(65)66)28-36-15-23-41(24-16-36)54-50(63)45(59)29-46(60)55-42(49(62)58-47)27-35-9-11-37(30-53)12-10-35/h4-24,31-32,42-45,47,59H,25-29H2,1-3H3,(H,54,63)(H,55,60)(H,56,64)(H,57,61)(H,58,62)(H,65,66).

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

14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 891.04 g/mol, XLogP of 4.98, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-benzyl-8-[(4-cyanophenyl)methyl]-4-hydroxy-11-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 90857004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).