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

C45H42F3N5O7S — CID 71141085

IUPAC(8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C45H42F3N5O7S/c46-45(47,48)32-9-4-6-29(22-32)25-36-42(57)53-38(44(59)60)24-28-13-17-33(18-14-28)49-39(54)19-20-40(55)50-37(26-34-10-5-21-61-34)43(58)51-35(41(56)52-36)23-27-11-15-31(16-12-27)30-7-2-1-3-8-30/h1-18,21-22,35-38H,19-20,23-26H2,(H,49,54)(H,50,55)(H,51,58)(H,52,56)(H,53,57)(H,59,60)/t35-,36+,37+,38-/m0/s1
InChIKeyJXAXZUYTDFBKDM-LQDUMDOSSA-N
MW853.92 g/mol
LogP5.46
Rot. Bonds8

About (8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 71141085) has the molecular formula C45H42F3N5O7S and a molecular weight of 853.92 g/mol. Its IUPAC name is (8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID71141085
Molecular FormulaC45H42F3N5O7S
Molecular Weight853.92 g/mol
Exact Mass853.28
IUPAC Name(8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C45H42F3N5O7S/c46-45(47,48)32-9-4-6-29(22-32)25-36-42(57)53-38(44(59)60)24-28-13-17-33(18-14-28)49-39(54)19-20-40(55)50-37(26-34-10-5-21-61-34)43(58)51-35(41(56)52-36)23-27-11-15-31(16-12-27)30-7-2-1-3-8-30/h1-18,21-22,35-38H,19-20,23-26H2,(H,49,54)(H,50,55)(H,51,58)(H,52,56)(H,53,57)(H,59,60)/t35-,36+,37+,38-/m0/s1
InChIKeyJXAXZUYTDFBKDM-LQDUMDOSSA-N
XLogP5.46
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.92
LogP ≤ 55.46
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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 71141085) is (8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is JXAXZUYTDFBKDM-LQDUMDOSSA-N. The full InChI is InChI=1S/C45H42F3N5O7S/c46-45(47,48)32-9-4-6-29(22-32)25-36-42(57)53-38(44(59)60)24-28-13-17-33(18-14-28)49-39(54)19-20-40(55)50-37(26-34-10-5-21-61-34)43(58)51-35(41(56)52-36)23-27-11-15-31(16-12-27)30-7-2-1-3-8-30/h1-18,21-22,35-38H,19-20,23-26H2,(H,49,54)(H,50,55)(H,51,58)(H,52,56)(H,53,57)(H,59,60)/t35-,36+,37+,38-/m0/s1.
What are the key properties of (8R,11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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 853.92 g/mol, XLogP of 5.46, 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)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[3-(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 71141085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).