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

C43H44F3N5O7 — CID 70884705

IUPAC(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CCCc2ccccc2)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
InChIInChI=1S/C43H44F3N5O7/c44-43(45,46)31-18-14-29(15-19-31)25-35-40(55)50-34(24-28-10-5-2-6-11-28)41(56)51-36(42(57)58)26-30-16-20-32(21-17-30)47-37(52)22-23-38(53)48-33(39(54)49-35)13-7-12-27-8-3-1-4-9-27/h1-6,8-11,14-21,33-36H,7,12-13,22-26H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t33-,34-,35+,36+/m1/s1
InChIKeyUBZKSPIBUIRWGI-NWJWHWDBSA-N
MW799.85 g/mol
LogP4.51
Rot. Bonds9

About (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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 70884705) has the molecular formula C43H44F3N5O7 and a molecular weight of 799.85 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884705
Molecular FormulaC43H44F3N5O7
Molecular Weight799.85 g/mol
Exact Mass799.32
IUPAC Name(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CCCc2ccccc2)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
InChIInChI=1S/C43H44F3N5O7/c44-43(45,46)31-18-14-29(15-19-31)25-35-40(55)50-34(24-28-10-5-2-6-11-28)41(56)51-36(42(57)58)26-30-16-20-32(21-17-30)47-37(52)22-23-38(53)48-33(39(54)49-35)13-7-12-27-8-3-1-4-9-27/h1-6,8-11,14-21,33-36H,7,12-13,22-26H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t33-,34-,35+,36+/m1/s1
InChIKeyUBZKSPIBUIRWGI-NWJWHWDBSA-N
XLogP4.51
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.85
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884705) is (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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](CCCc2ccccc2)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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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 UBZKSPIBUIRWGI-NWJWHWDBSA-N. The full InChI is InChI=1S/C43H44F3N5O7/c44-43(45,46)31-18-14-29(15-19-31)25-35-40(55)50-34(24-28-10-5-2-6-11-28)41(56)51-36(42(57)58)26-30-16-20-32(21-17-30)47-37(52)22-23-38(53)48-33(39(54)49-35)13-7-12-27-8-3-1-4-9-27/h1-6,8-11,14-21,33-36H,7,12-13,22-26H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t33-,34-,35+,36+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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 799.85 g/mol, XLogP of 4.51, 9 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-3,6,9,12,15-pentaoxo-8-(3-phenylpropyl)-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 70884705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).