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

C48H46F2N4O7 — CID 158993565

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

(8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 158993565) has the molecular formula C48H46F2N4O7 and a molecular weight of 828.91 g/mol. Its IUPAC name is (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 158993565
• Molecular Formula: C48H46F2N4O7
• Molecular Weight: 828.91 g/mol
• Exact Mass: 828.33
• IUPAC Name: (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3cc(F)cc(F)c3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C48H46F2N4O7/c49-37-26-35(27-38(50)29-37)34-16-11-33(12-17-34)25-42-47(59)53-41(24-31-9-5-2-6-10-31)43(55)28-36(48(60)61)23-32-13-18-39(19-14-32)51-44(56)21-22-45(57)52-40(46(58)54-42)20-15-30-7-3-1-4-8-30/h1-14,16-19,26-27,29,36,40-42H,15,20-25,28H2,(H,51,56)(H,52,57)(H,53,59)(H,54,58)(H,60,61)/t36-,40-,41-,42+/m1/s1
• InChIKey: JQLPNVFZSPYJQS-YJEWCTRHSA-N
• XLogP: 6.14
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.91
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 158993565) is (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

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

The canonical SMILES for (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3cc(F)cc(F)c3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1.

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

The InChIKey is JQLPNVFZSPYJQS-YJEWCTRHSA-N. The full InChI is InChI=1S/C48H46F2N4O7/c49-37-26-35(27-38(50)29-37)34-16-11-33(12-17-34)25-42-47(59)53-41(24-31-9-5-2-6-10-31)43(55)28-36(48(60)61)23-32-13-18-39(19-14-32)51-44(56)21-22-45(57)52-40(46(58)54-42)20-15-30-7-3-1-4-8-30/h1-14,16-19,26-27,29,36,40-42H,15,20-25,28H2,(H,51,56)(H,52,57)(H,53,59)(H,54,58)(H,60,61)/t36-,40-,41-,42+/m1/s1.

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

(8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 828.91 g/mol, XLogP of 6.14, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14R,17R)-14-benzyl-11-[[4-(3,5-difluorophenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 158993565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).