14-methyl-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

C38H39N5O7S — CID 75097177

About 14-methyl-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

14-methyl-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 75097177) has the molecular formula C38H39N5O7S and a molecular weight of 709.83 g/mol. Its IUPAC name is 14-methyl-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: 14-methyl-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: 75097177
• Molecular Formula: C38H39N5O7S
• Molecular Weight: 709.83 g/mol
• Exact Mass: 709.26
• IUPAC Name: 14-methyl-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: CC1NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2cccs2)NC(=O)CCC(=O)Nc2ccc(cc2)CC(C(=O)O)NC1=O
• InChI: InChI=1S/C38H39N5O7S/c1-23-35(46)43-32(38(49)50)21-25-11-15-28(16-12-25)40-33(44)17-18-34(45)41-31(22-29-8-5-19-51-29)37(48)42-30(36(47)39-23)20-24-9-13-27(14-10-24)26-6-3-2-4-7-26/h2-16,19,23,30-32H,17-18,20-22H2,1H3,(H,39,47)(H,40,44)(H,41,45)(H,42,48)(H,43,46)(H,49,50)
• InChIKey: RFYVZEYDMRLBST-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.83
LogP ≤ 5	3.22
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-methyl-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 14-methyl-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 75097177) is 14-methyl-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 14-methyl-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 14-methyl-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 CC1NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2cccs2)NC(=O)CCC(=O)Nc2ccc(cc2)CC(C(=O)O)NC1=O.

What is the InChIKey of 14-methyl-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 RFYVZEYDMRLBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O7S/c1-23-35(46)43-32(38(49)50)21-25-11-15-28(16-12-25)40-33(44)17-18-34(45)41-31(22-29-8-5-19-51-29)37(48)42-30(36(47)39-23)20-24-9-13-27(14-10-24)26-6-3-2-4-7-26/h2-16,19,23,30-32H,17-18,20-22H2,1H3,(H,39,47)(H,40,44)(H,41,45)(H,42,48)(H,43,46)(H,49,50).

What are the key properties of 14-methyl-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?

14-methyl-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 709.83 g/mol, XLogP of 3.22, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-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 75097177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).