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

C39H38F3N5O8S — CID 70919937

IUPAC(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C39H38F3N5O8S/c40-39(41,42)25-12-8-23(9-13-25)18-29-34(50)45-28(17-22-5-2-1-3-6-22)35(51)47-31(38(54)55)19-24-10-14-26(15-11-24)43-37(53)32(48)21-33(49)44-30(36(52)46-29)20-27-7-4-16-56-27/h1-16,28-32,48H,17-21H2,(H,43,53)(H,44,49)(H,45,50)(H,46,52)(H,47,51)(H,54,55)/t28-,29+,30-,31+,32-/m1/s1
InChIKeyXMFNKZNZRLQDEO-IUHCWXKNSA-N
MW793.82 g/mol
LogP2.76
Rot. Bonds7

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

(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 70919937) has the molecular formula C39H38F3N5O8S and a molecular weight of 793.82 g/mol. Its IUPAC name is (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70919937
Molecular FormulaC39H38F3N5O8S
Molecular Weight793.82 g/mol
Exact Mass793.24
IUPAC Name(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C39H38F3N5O8S/c40-39(41,42)25-12-8-23(9-13-25)18-29-34(50)45-28(17-22-5-2-1-3-6-22)35(51)47-31(38(54)55)19-24-10-14-26(15-11-24)43-37(53)32(48)21-33(49)44-30(36(52)46-29)20-27-7-4-16-56-27/h1-16,28-32,48H,17-21H2,(H,43,53)(H,44,49)(H,45,50)(H,46,52)(H,47,51)(H,54,55)/t28-,29+,30-,31+,32-/m1/s1
InChIKeyXMFNKZNZRLQDEO-IUHCWXKNSA-N
XLogP2.76
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 52.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70919937) is (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](Cc2cccs2)N1.
What is the InChIKey of (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 XMFNKZNZRLQDEO-IUHCWXKNSA-N. The full InChI is InChI=1S/C39H38F3N5O8S/c40-39(41,42)25-12-8-23(9-13-25)18-29-34(50)45-28(17-22-5-2-1-3-6-22)35(51)47-31(38(54)55)19-24-10-14-26(15-11-24)43-37(53)32(48)21-33(49)44-30(36(52)46-29)20-27-7-4-16-56-27/h1-16,28-32,48H,17-21H2,(H,43,53)(H,44,49)(H,45,50)(H,46,52)(H,47,51)(H,54,55)/t28-,29+,30-,31+,32-/m1/s1.
What are the key properties of (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 793.82 g/mol, XLogP of 2.76, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-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 70919937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).