(4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C45H43FN4O9S — CID 158759396

IUPAC(4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1
InChIInChI=1S/C45H43FN4O9S/c46-32-16-14-30(15-17-32)29-12-8-28(9-13-29)23-36-41(54)48-35(22-26-5-2-1-3-6-26)38(51)24-31(45(58)59)21-27-10-18-33(19-11-27)47-43(56)39(52)40(53)44(57)50-37(42(55)49-36)25-34-7-4-20-60-34/h1-20,31,35-37,39-40,52-53H,21-25H2,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,58,59)/t31-,35-,36+,37-,39-,40-/m1/s1
InChIKeyIOLXDRYNCSHKQP-PCHTWFGPSA-N
MW834.92 g/mol
LogP3.61
Rot. Bonds8

About (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 158759396) has the molecular formula C45H43FN4O9S and a molecular weight of 834.92 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID158759396
Molecular FormulaC45H43FN4O9S
Molecular Weight834.92 g/mol
Exact Mass834.27
IUPAC Name(4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1
InChIInChI=1S/C45H43FN4O9S/c46-32-16-14-30(15-17-32)29-12-8-28(9-13-29)23-36-41(54)48-35(22-26-5-2-1-3-6-26)38(51)24-31(45(58)59)21-27-10-18-33(19-11-27)47-43(56)39(52)40(53)44(57)50-37(42(55)49-36)25-34-7-4-20-60-34/h1-20,31,35-37,39-40,52-53H,21-25H2,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,58,59)/t31-,35-,36+,37-,39-,40-/m1/s1
InChIKeyIOLXDRYNCSHKQP-PCHTWFGPSA-N
XLogP3.61
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.92
LogP ≤ 53.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[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,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 158759396) is (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1.
What is the InChIKey of (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is IOLXDRYNCSHKQP-PCHTWFGPSA-N. The full InChI is InChI=1S/C45H43FN4O9S/c46-32-16-14-30(15-17-32)29-12-8-28(9-13-29)23-36-41(54)48-35(22-26-5-2-1-3-6-26)38(51)24-31(45(58)59)21-27-10-18-33(19-11-27)47-43(56)39(52)40(53)44(57)50-37(42(55)49-36)25-34-7-4-20-60-34/h1-20,31,35-37,39-40,52-53H,21-25H2,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,58,59)/t31-,35-,36+,37-,39-,40-/m1/s1.
What are the key properties of (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 834.92 g/mol, XLogP of 3.61, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R,11S,14R,17R)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 158759396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).