2-[benzyl-[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]acetic acid

C56H56N6O8 — CID 91137741

About 2-[benzyl-[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]acetic acid

2-[benzyl-[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]acetic acid (PubChem CID 91137741) has the molecular formula C56H56N6O8 and a molecular weight of 941.10 g/mol. Its IUPAC name is 2-[benzyl-[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]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[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]acetic acid
• PubChem CID: 91137741
• Molecular Formula: C56H56N6O8
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.42
• IUPAC Name: 2-[benzyl-[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]acetic acid
• SMILES: O=C(O)CN(Cc1ccccc1)C(=O)C1Cc2ccc(cc2)NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C56H56N6O8/c63-50-31-32-51(64)58-46(30-25-38-13-5-1-6-14-38)53(67)59-48(34-40-21-26-44(27-22-40)43-19-11-4-12-20-43)54(68)60-47(33-39-15-7-2-8-16-39)55(69)61-49(35-41-23-28-45(57-50)29-24-41)56(70)62(37-52(65)66)36-42-17-9-3-10-18-42/h1-24,26-29,46-49H,25,30-37H2,(H,57,63)(H,58,64)(H,59,67)(H,60,68)(H,61,69)(H,65,66)
• InChIKey: OMMYUOJJDXSPFO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 203.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.10
LogP ≤ 5	5.80
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 2-[benzyl-[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]acetic acid?

The IUPAC name of 2-[benzyl-[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]acetic acid (CID 91137741) is 2-[benzyl-[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]acetic acid.

What is the SMILES notation for 2-[benzyl-[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]acetic acid?

The canonical SMILES for 2-[benzyl-[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]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)C1Cc2ccc(cc2)NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[benzyl-[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]acetic acid?

The InChIKey is OMMYUOJJDXSPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N6O8/c63-50-31-32-51(64)58-46(30-25-38-13-5-1-6-14-38)53(67)59-48(34-40-21-26-44(27-22-40)43-19-11-4-12-20-43)54(68)60-47(33-39-15-7-2-8-16-39)55(69)61-49(35-41-23-28-45(57-50)29-24-41)56(70)62(37-52(65)66)36-42-17-9-3-10-18-42/h1-24,26-29,46-49H,25,30-37H2,(H,57,63)(H,58,64)(H,59,67)(H,60,68)(H,61,69)(H,65,66).

What are the key properties of 2-[benzyl-[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]acetic acid?

2-[benzyl-[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]acetic acid has a molecular weight of 941.10 g/mol, XLogP of 5.80, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[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]acetic acid is sourced from PubChem (CID 91137741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).