2-[[14-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-carbonyl]amino]-2-methylpropanoic acid

C48H50N6O8S — CID 75097095

About 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid

2-[[14-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-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 75097095) has the molecular formula C48H50N6O8S and a molecular weight of 871.03 g/mol. Its IUPAC name is 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid
• PubChem CID: 75097095
• Molecular Formula: C48H50N6O8S
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.34
• IUPAC Name: 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid
• SMILES: CC(C)(NC(=O)C1Cc2ccc(cc2)NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1)C(=O)O
• InChI: InChI=1S/C48H50N6O8S/c1-48(2,47(61)62)54-46(60)39-28-32-17-21-35(22-18-32)49-41(55)23-24-42(56)50-40(29-36-14-9-25-63-36)45(59)52-38(27-31-15-19-34(20-16-31)33-12-7-4-8-13-33)43(57)51-37(44(58)53-39)26-30-10-5-3-6-11-30/h3-22,25,37-40H,23-24,26-29H2,1-2H3,(H,49,55)(H,50,56)(H,51,57)(H,52,59)(H,53,58)(H,54,60)(H,61,62)
• InChIKey: SSMVNPSKCOYODN-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 211.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	4.34
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-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid (CID 75097095) is 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)C1Cc2ccc(cc2)NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1)C(=O)O.

What is the InChIKey of 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid?

The InChIKey is SSMVNPSKCOYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O8S/c1-48(2,47(61)62)54-46(60)39-28-32-17-21-35(22-18-32)49-41(55)23-24-42(56)50-40(29-36-14-9-25-63-36)45(59)52-38(27-31-15-19-34(20-16-31)33-12-7-4-8-13-33)43(57)51-37(44(58)53-39)26-30-10-5-3-6-11-30/h3-22,25,37-40H,23-24,26-29H2,1-2H3,(H,49,55)(H,50,56)(H,51,57)(H,52,59)(H,53,58)(H,54,60)(H,61,62).

What are the key properties of 2-[[14-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-carbonyl]amino]-2-methylpropanoic acid?

2-[[14-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-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 871.03 g/mol, XLogP of 4.34, 10 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-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 75097095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).