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

C42H42F3N5O8 — CID 70884708

IUPAC(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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](COCc2ccccc2)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/C42H42F3N5O8/c43-42(44,45)30-15-11-27(12-16-30)22-33-38(53)48-32(21-26-7-3-1-4-8-26)39(54)50-34(41(56)57)23-28-13-17-31(18-14-28)46-36(51)19-20-37(52)47-35(40(55)49-33)25-58-24-29-9-5-2-6-10-29/h1-18,32-35H,19-25H2,(H,46,51)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t32-,33+,34+,35-/m1/s1
InChIKeyWFIFMFGBCQAPGJ-HDBFZYDSSA-N
MW801.82 g/mol
LogP3.71
Rot. Bonds9

About (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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 70884708) has the molecular formula C42H42F3N5O8 and a molecular weight of 801.82 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884708
Molecular FormulaC42H42F3N5O8
Molecular Weight801.82 g/mol
Exact Mass801.30
IUPAC Name(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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](COCc2ccccc2)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/C42H42F3N5O8/c43-42(44,45)30-15-11-27(12-16-30)22-33-38(53)48-32(21-26-7-3-1-4-8-26)39(54)50-34(41(56)57)23-28-13-17-31(18-14-28)46-36(51)19-20-37(52)47-35(40(55)49-33)25-58-24-29-9-5-2-6-10-29/h1-18,32-35H,19-25H2,(H,46,51)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t32-,33+,34+,35-/m1/s1
InChIKeyWFIFMFGBCQAPGJ-HDBFZYDSSA-N
XLogP3.71
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.82
LogP ≤ 53.71
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-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884708) is (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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](COCc2ccccc2)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-(phenylmethoxymethyl)-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 WFIFMFGBCQAPGJ-HDBFZYDSSA-N. The full InChI is InChI=1S/C42H42F3N5O8/c43-42(44,45)30-15-11-27(12-16-30)22-33-38(53)48-32(21-26-7-3-1-4-8-26)39(54)50-34(41(56)57)23-28-13-17-31(18-14-28)46-36(51)19-20-37(52)47-35(40(55)49-33)25-58-24-29-9-5-2-6-10-29/h1-18,32-35H,19-25H2,(H,46,51)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t32-,33+,34+,35-/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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 801.82 g/mol, XLogP of 3.71, 9 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-3,6,9,12,15-pentaoxo-8-(phenylmethoxymethyl)-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 70884708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).