(8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C41H39ClF3N5O7 — CID 70884703

About (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884703) has the molecular formula C41H39ClF3N5O7 and a molecular weight of 806.24 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 70884703
• Molecular Formula: C41H39ClF3N5O7
• Molecular Weight: 806.24 g/mol
• Exact Mass: 805.25
• IUPAC Name: (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1CCC(=O)N[C@H](Cc2ccccc2Cl)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C41H39ClF3N5O7/c42-30-9-5-4-8-27(30)23-33-39(55)49-32(21-25-10-14-28(15-11-25)41(43,44)45)37(53)48-31(20-24-6-2-1-3-7-24)38(54)50-34(40(56)57)22-26-12-16-29(17-13-26)46-35(51)18-19-36(52)47-33/h1-17,31-34H,18-23H2,(H,46,51)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t31-,32+,33-,34+/m1/s1
• InChIKey: ZXGYZVDJSFIXOD-ITHRCTNCSA-N
• XLogP: 4.39
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.24
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
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,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884703) is (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2ccccc2Cl)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is ZXGYZVDJSFIXOD-ITHRCTNCSA-N. The full InChI is InChI=1S/C41H39ClF3N5O7/c42-30-9-5-4-8-27(30)23-33-39(55)49-32(21-25-10-14-28(15-11-25)41(43,44)45)37(53)48-31(20-24-6-2-1-3-7-24)38(54)50-34(40(56)57)22-26-12-16-29(17-13-26)46-35(51)18-19-36(52)47-33/h1-17,31-34H,18-23H2,(H,46,51)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t31-,32+,33-,34+/m1/s1.

What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 806.24 g/mol, XLogP of 4.39, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).