(8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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

C42H39F3N6O7 — CID 70884643

IUPAC(8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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
SMILESN#Cc1cccc(C[C@H]2NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(C(F)(F)F)cc3)NC2=O)c1
InChIInChI=1S/C42H39F3N6O7/c43-42(44,45)30-13-9-26(10-14-30)21-34-39(55)50-33(20-25-5-2-1-3-6-25)40(56)51-35(41(57)58)22-27-11-15-31(16-12-27)47-36(52)17-18-37(53)48-32(38(54)49-34)23-28-7-4-8-29(19-28)24-46/h1-16,19,32-35H,17-18,20-23H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t32-,33-,34+,35+/m1/s1
InChIKeyZMTAZVDUBYPXDJ-WDKGQIBQSA-N
MW796.80 g/mol
LogP3.60
Rot. Bonds7

About (8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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-[(3-cyanophenyl)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 70884643) has the molecular formula C42H39F3N6O7 and a molecular weight of 796.80 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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-[(3-cyanophenyl)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 CID70884643
Molecular FormulaC42H39F3N6O7
Molecular Weight796.80 g/mol
Exact Mass796.28
IUPAC Name(8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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
SMILESN#Cc1cccc(C[C@H]2NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(C(F)(F)F)cc3)NC2=O)c1
InChIInChI=1S/C42H39F3N6O7/c43-42(44,45)30-13-9-26(10-14-30)21-34-39(55)50-33(20-25-5-2-1-3-6-25)40(56)51-35(41(57)58)22-27-11-15-31(16-12-27)47-36(52)17-18-37(53)48-32(38(54)49-34)23-28-7-4-8-29(19-28)24-46/h1-16,19,32-35H,17-18,20-23H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t32-,33-,34+,35+/m1/s1
InChIKeyZMTAZVDUBYPXDJ-WDKGQIBQSA-N
XLogP3.60
TPSA206.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.80
LogP ≤ 53.60
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-benzyl-8-[(3-cyanophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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-[(3-cyanophenyl)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 70884643) is (8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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-[(3-cyanophenyl)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-[(3-cyanophenyl)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 N#Cc1cccc(C[C@H]2NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(C(F)(F)F)cc3)NC2=O)c1.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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 ZMTAZVDUBYPXDJ-WDKGQIBQSA-N. The full InChI is InChI=1S/C42H39F3N6O7/c43-42(44,45)30-13-9-26(10-14-30)21-34-39(55)50-33(20-25-5-2-1-3-6-25)40(56)51-35(41(57)58)22-27-11-15-31(16-12-27)47-36(52)17-18-37(53)48-32(38(54)49-34)23-28-7-4-8-29(19-28)24-46/h1-16,19,32-35H,17-18,20-23H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t32-,33-,34+,35+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-[(3-cyanophenyl)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-[(3-cyanophenyl)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 796.80 g/mol, XLogP of 3.60, 7 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-benzyl-8-[(3-cyanophenyl)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 70884643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).