(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C45H44N4O7 — CID 161228175

About (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 161228175) has the molecular formula C45H44N4O7 and a molecular weight of 752.87 g/mol. Its IUPAC name is (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 161228175
• Molecular Formula: C45H44N4O7
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.32
• IUPAC Name: (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccncc2)N1
• InChI: InChI=1S/C45H44N4O7/c50-41-28-36(45(54)55)25-31-13-18-37(19-14-31)56-29-42(51)47-39(27-33-21-23-46-24-22-33)43(52)49-40(44(53)48-38(41)20-15-30-7-3-1-4-8-30)26-32-11-16-35(17-12-32)34-9-5-2-6-10-34/h1-14,16-19,21-24,36,38-40H,15,20,25-29H2,(H,47,51)(H,48,53)(H,49,52)(H,54,55)/t36-,38-,39-,40+/m1/s1
• InChIKey: UYKACWRMOXGQSU-CWFZHZTBSA-N
• XLogP: 4.92
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
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 (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 161228175) is (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccncc2)N1.

What is the InChIKey of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is UYKACWRMOXGQSU-CWFZHZTBSA-N. The full InChI is InChI=1S/C45H44N4O7/c50-41-28-36(45(54)55)25-31-13-18-37(19-14-31)56-29-42(51)47-39(27-33-21-23-46-24-22-33)43(52)49-40(44(53)48-38(41)20-15-30-7-3-1-4-8-30)26-32-11-16-35(17-12-32)34-9-5-2-6-10-34/h1-14,16-19,21-24,36,38-40H,15,20,25-29H2,(H,47,51)(H,48,53)(H,49,52)(H,54,55)/t36-,38-,39-,40+/m1/s1.

What are the key properties of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 752.87 g/mol, XLogP of 4.92, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 161228175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).