2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C55H55N7O8 — CID 91076431

About 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 91076431) has the molecular formula C55H55N7O8 and a molecular weight of 942.09 g/mol. Its IUPAC name is 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 91076431
• Molecular Formula: C55H55N7O8
• Molecular Weight: 942.09 g/mol
• Exact Mass: 941.41
• IUPAC Name: 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C1CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(Cc2cccnc2)C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C55H55N7O8/c63-49-28-29-50(64)58-44(27-22-36-11-4-1-5-12-36)51(65)59-46(32-38-18-23-42(24-19-38)41-16-8-3-9-17-41)53(67)60-45(31-37-13-6-2-7-14-37)52(66)61-47(33-39-20-25-43(57-49)26-21-39)54(68)62-48(55(69)70)34-40-15-10-30-56-35-40/h1-21,23-26,30,35,44-48H,22,27-29,31-34H2,(H,57,63)(H,58,64)(H,59,65)(H,60,67)(H,61,66)(H,62,68)(H,69,70)
• InChIKey: QOXSUSNTYBWQKM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 224.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.09
LogP ≤ 5	4.89
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 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 91076431) is 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C1CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(Cc2cccnc2)C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is QOXSUSNTYBWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N7O8/c63-49-28-29-50(64)58-44(27-22-36-11-4-1-5-12-36)51(65)59-46(32-38-18-23-42(24-19-38)41-16-8-3-9-17-41)53(67)60-45(31-37-13-6-2-7-14-37)52(66)61-47(33-39-20-25-43(57-49)26-21-39)54(68)62-48(55(69)70)34-40-15-10-30-56-35-40/h1-21,23-26,30,35,44-48H,22,27-29,31-34H2,(H,57,63)(H,58,64)(H,59,65)(H,60,67)(H,61,66)(H,62,68)(H,69,70).

What are the key properties of 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 942.09 g/mol, XLogP of 4.89, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 91076431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).