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

C49H53N5O7S — CID 90854504

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

14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 90854504) has the molecular formula C49H53N5O7S and a molecular weight of 856.06 g/mol. Its IUPAC name is 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 90854504
• Molecular Formula: C49H53N5O7S
• Molecular Weight: 856.06 g/mol
• Exact Mass: 855.37
• IUPAC Name: 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: Cc1cc(CC(C)C)ccc1-c1ccc(CC2NC(=O)C(Cc3cccs3)NC(=O)CCC(=O)Nc3ccc(cc3)CC(C(=O)O)NC(=O)C(Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C49H53N5O7S/c1-30(2)24-35-15-20-39(31(3)25-35)36-16-11-33(12-17-36)27-41-46(57)52-40(26-32-8-5-4-6-9-32)47(58)54-43(49(60)61)28-34-13-18-37(19-14-34)50-44(55)21-22-45(56)51-42(48(59)53-41)29-38-10-7-23-62-38/h4-20,23,25,30,40-43H,21-22,24,26-29H2,1-3H3,(H,50,55)(H,51,56)(H,52,57)(H,53,59)(H,54,58)(H,60,61)
• InChIKey: WWRFROXEXHGEOF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
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 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 90854504) is 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is Cc1cc(CC(C)C)ccc1-c1ccc(CC2NC(=O)C(Cc3cccs3)NC(=O)CCC(=O)Nc3ccc(cc3)CC(C(=O)O)NC(=O)C(Cc3ccccc3)NC2=O)cc1.

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

The InChIKey is WWRFROXEXHGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N5O7S/c1-30(2)24-35-15-20-39(31(3)25-35)36-16-11-33(12-17-36)27-41-46(57)52-40(26-32-8-5-4-6-9-32)47(58)54-43(49(60)61)28-34-13-18-37(19-14-34)50-44(55)21-22-45(56)51-42(48(59)53-41)29-38-10-7-23-62-38/h4-20,23,25,30,40-43H,21-22,24,26-29H2,1-3H3,(H,50,55)(H,51,56)(H,52,57)(H,53,59)(H,54,58)(H,60,61).

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

14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 856.06 g/mol, XLogP of 5.95, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-benzyl-11-[[4-[2-methyl-4-(2-methylpropyl)phenyl]phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 90854504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).