(8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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

C41H39F4N5O7 — CID 70884598

IUPAC(8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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
SMILESO=C1CCC(=O)N[C@H](Cc2ccc(F)cc2)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/C41H39F4N5O7/c42-29-14-8-26(9-15-29)21-31-37(53)48-33(22-25-6-12-28(13-7-25)41(43,44)45)38(54)49-32(20-24-4-2-1-3-5-24)39(55)50-34(40(56)57)23-27-10-16-30(17-11-27)46-35(51)18-19-36(52)47-31/h1-17,31-34H,18-23H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t31-,32-,33+,34+/m1/s1
InChIKeyXDLXKEWCHRJACO-WZJLIZBTSA-N
MW789.78 g/mol
LogP3.87
Rot. Bonds7

About (8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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-[(4-fluorophenyl)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 70884598) has the molecular formula C41H39F4N5O7 and a molecular weight of 789.78 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID70884598
Molecular FormulaC41H39F4N5O7
Molecular Weight789.78 g/mol
Exact Mass789.28
IUPAC Name(8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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
SMILESO=C1CCC(=O)N[C@H](Cc2ccc(F)cc2)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/C41H39F4N5O7/c42-29-14-8-26(9-15-29)21-31-37(53)48-33(22-25-6-12-28(13-7-25)41(43,44)45)38(54)49-32(20-24-4-2-1-3-5-24)39(55)50-34(40(56)57)23-27-10-16-30(17-11-27)46-35(51)18-19-36(52)47-31/h1-17,31-34H,18-23H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t31-,32-,33+,34+/m1/s1
InChIKeyXDLXKEWCHRJACO-WZJLIZBTSA-N
XLogP3.87
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.78
LogP ≤ 53.87
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-8-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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 70884598) is (8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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](Cc2ccc(F)cc2)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-[(4-fluorophenyl)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 XDLXKEWCHRJACO-WZJLIZBTSA-N. The full InChI is InChI=1S/C41H39F4N5O7/c42-29-14-8-26(9-15-29)21-31-37(53)48-33(22-25-6-12-28(13-7-25)41(43,44)45)38(54)49-32(20-24-4-2-1-3-5-24)39(55)50-34(40(56)57)23-27-10-16-30(17-11-27)46-35(51)18-19-36(52)47-31/h1-17,31-34H,18-23H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t31-,32-,33+,34+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-[(4-fluorophenyl)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-[(4-fluorophenyl)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 789.78 g/mol, XLogP of 3.87, 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-[(4-fluorophenyl)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 70884598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).