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

C40H38F3N5O7 — CID 70884710

IUPAC(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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)NC(c2ccccc2)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/C40H38F3N5O7/c41-40(42,43)28-15-11-25(12-16-28)22-31-36(51)45-30(21-24-7-3-1-4-8-24)37(52)47-32(39(54)55)23-26-13-17-29(18-14-26)44-33(49)19-20-34(50)48-35(38(53)46-31)27-9-5-2-6-10-27/h1-18,30-32,35H,19-23H2,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t30-,31+,32+,35?/m1/s1
InChIKeyNYXFMINLFOEGCL-HLYCKVPDSA-N
MW757.77 g/mol
LogP3.86
Rot. Bonds6

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

(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 70884710) has the molecular formula C40H38F3N5O7 and a molecular weight of 757.77 g/mol. Its IUPAC name is (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884710
Molecular FormulaC40H38F3N5O7
Molecular Weight757.77 g/mol
Exact Mass757.27
IUPAC Name(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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)NC(c2ccccc2)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/C40H38F3N5O7/c41-40(42,43)28-15-11-25(12-16-28)22-31-36(51)45-30(21-24-7-3-1-4-8-24)37(52)47-32(39(54)55)23-26-13-17-29(18-14-26)44-33(49)19-20-34(50)48-35(38(53)46-31)27-9-5-2-6-10-27/h1-18,30-32,35H,19-23H2,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t30-,31+,32+,35?/m1/s1
InChIKeyNYXFMINLFOEGCL-HLYCKVPDSA-N
XLogP3.86
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884710) is (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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)NC(c2ccccc2)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 (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 NYXFMINLFOEGCL-HLYCKVPDSA-N. The full InChI is InChI=1S/C40H38F3N5O7/c41-40(42,43)28-15-11-25(12-16-28)22-31-36(51)45-30(21-24-7-3-1-4-8-24)37(52)47-32(39(54)55)23-26-13-17-29(18-14-26)44-33(49)19-20-34(50)48-35(38(53)46-31)27-9-5-2-6-10-27/h1-18,30-32,35H,19-23H2,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t30-,31+,32+,35?/m1/s1.
What are the key properties of (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 757.77 g/mol, XLogP of 3.86, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-phenyl-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 70884710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).