(5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C50H51N5O8 — CID 158415436

About (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 158415436) has the molecular formula C50H51N5O8 and a molecular weight of 849.99 g/mol. Its IUPAC name is (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 158415436
• Molecular Formula: C50H51N5O8
• Molecular Weight: 849.99 g/mol
• Exact Mass: 849.37
• IUPAC Name: (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: CC(=O)N[C@H]1CNC(=O)c2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](CCc2ccccc2)NC1=O
• InChI: InChI=1S/C50H51N5O8/c1-32(56)52-44-31-51-46(58)39-24-19-35(20-25-39)27-40(50(62)63)30-45(57)42(28-34-13-7-3-8-14-34)54-48(60)43(29-36-17-22-38(23-18-36)37-15-9-4-10-16-37)55-47(59)41(53-49(44)61)26-21-33-11-5-2-6-12-33/h2-20,22-25,40-44H,21,26-31H2,1H3,(H,51,58)(H,52,56)(H,53,61)(H,54,60)(H,55,59)(H,62,63)/t40-,41-,42-,43+,44+/m1/s1
• InChIKey: GZVJMZNVNXEEOU-LSZRFKQASA-N
• XLogP: 4.38
• TPSA: 199.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.99
LogP ≤ 5	4.38
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 (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 158415436) is (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is CC(=O)N[C@H]1CNC(=O)c2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](CCc2ccccc2)NC1=O.

What is the InChIKey of (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is GZVJMZNVNXEEOU-LSZRFKQASA-N. The full InChI is InChI=1S/C50H51N5O8/c1-32(56)52-44-31-51-46(58)39-24-19-35(20-25-39)27-40(50(62)63)30-45(57)42(28-34-13-7-3-8-14-34)54-48(60)43(29-36-17-22-38(23-18-36)37-15-9-4-10-16-37)55-47(59)41(53-49(44)61)26-21-33-11-5-2-6-12-33/h2-20,22-25,40-44H,21,26-31H2,1H3,(H,51,58)(H,52,56)(H,53,61)(H,54,60)(H,55,59)(H,62,63)/t40-,41-,42-,43+,44+/m1/s1.

What are the key properties of (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 849.99 g/mol, XLogP of 4.38, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,11S,14R,17R)-5-acetamido-14-benzyl-2,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-3,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 158415436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).