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

C43H41F3N6O7 — CID 70884730

IUPAC(8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESN#Cc1ccccc1C[C@H]1NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C43H41F3N6O7/c44-43(45,46)31-15-10-27(11-16-31)22-34-40(56)51-35(24-29-8-4-5-9-30(29)25-47)41(57)52-36(42(58)59)23-28-12-17-32(18-13-28)48-37(53)20-21-38(54)49-33(39(55)50-34)19-14-26-6-2-1-3-7-26/h1-13,15-18,33-36H,14,19-24H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H,58,59)/t33-,34+,35-,36+/m1/s1
InChIKeyNZACRJLCVRTCAV-UDCWBUBOSA-N
MW810.83 g/mol
LogP3.99
Rot. Bonds8

About (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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 70884730) has the molecular formula C43H41F3N6O7 and a molecular weight of 810.83 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884730
Molecular FormulaC43H41F3N6O7
Molecular Weight810.83 g/mol
Exact Mass810.30
IUPAC Name(8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESN#Cc1ccccc1C[C@H]1NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C43H41F3N6O7/c44-43(45,46)31-15-10-27(11-16-31)22-34-40(56)51-35(24-29-8-4-5-9-30(29)25-47)41(57)52-36(42(58)59)23-28-12-17-32(18-13-28)48-37(53)20-21-38(54)49-33(39(55)50-34)19-14-26-6-2-1-3-7-26/h1-13,15-18,33-36H,14,19-24H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H,58,59)/t33-,34+,35-,36+/m1/s1
InChIKeyNZACRJLCVRTCAV-UDCWBUBOSA-N
XLogP3.99
TPSA206.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.83
LogP ≤ 53.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884730) is (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is N#Cc1ccccc1C[C@H]1NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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 NZACRJLCVRTCAV-UDCWBUBOSA-N. The full InChI is InChI=1S/C43H41F3N6O7/c44-43(45,46)31-15-10-27(11-16-31)22-34-40(56)51-35(24-29-8-4-5-9-30(29)25-47)41(57)52-36(42(58)59)23-28-12-17-32(18-13-28)48-37(53)20-21-38(54)49-33(39(55)50-34)19-14-26-6-2-1-3-7-26/h1-13,15-18,33-36H,14,19-24H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H,58,59)/t33-,34+,35-,36+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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 810.83 g/mol, XLogP of 3.99, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S)-14-[(2-cyanophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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 70884730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).