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

C44H43N5O7S — CID 75097184

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

13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 75097184) has the molecular formula C44H43N5O7S and a molecular weight of 785.92 g/mol. Its IUPAC name is 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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: 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 75097184
• Molecular Formula: C44H43N5O7S
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.29
• IUPAC Name: 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)N(Cc2ccccc2)CC(=O)NC(C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C44H43N5O7S/c50-39-21-22-40(51)46-36(26-35-12-7-23-57-35)42(53)48-37(24-29-13-17-33(18-14-29)32-10-5-2-6-11-32)43(54)49(27-31-8-3-1-4-9-31)28-41(52)47-38(44(55)56)25-30-15-19-34(45-39)20-16-30/h1-20,23,36-38H,21-22,24-28H2,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,55,56)
• InChIKey: WBYUASGHJHLHES-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
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 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 75097184) is 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)N(Cc2ccccc2)CC(=O)NC(C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 WBYUASGHJHLHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N5O7S/c50-39-21-22-40(51)46-36(26-35-12-7-23-57-35)42(53)48-37(24-29-13-17-33(18-14-29)32-10-5-2-6-11-32)43(54)49(27-31-8-3-1-4-9-31)28-41(52)47-38(44(55)56)25-30-15-19-34(45-39)20-16-30/h1-20,23,36-38H,21-22,24-28H2,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,55,56).

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

13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 785.92 g/mol, XLogP of 4.74, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 75097184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).