(4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C44H42FN5O9S — CID 71141276

IUPAC(4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C44H42FN5O9S/c45-30-16-14-29(15-17-30)28-12-8-26(9-13-28)22-34-39(53)47-33(21-25-5-2-1-3-6-25)40(54)50-36(44(58)59)23-27-10-18-31(19-11-27)46-42(56)37(51)38(52)43(57)49-35(41(55)48-34)24-32-7-4-20-60-32/h1-20,33-38,51-52H,21-24H2,(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H,50,54)(H,58,59)/t33-,34+,35-,36+,37-,38-/m1/s1
InChIKeyHCLZXQVWQAHQMH-GEPCBSDJSA-N
MW835.91 g/mol
LogP2.52
Rot. Bonds8

About (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 71141276) has the molecular formula C44H42FN5O9S and a molecular weight of 835.91 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID71141276
Molecular FormulaC44H42FN5O9S
Molecular Weight835.91 g/mol
Exact Mass835.27
IUPAC Name(4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C44H42FN5O9S/c45-30-16-14-29(15-17-30)28-12-8-26(9-13-28)22-34-39(53)47-33(21-25-5-2-1-3-6-25)40(54)50-36(44(58)59)23-27-10-18-31(19-11-27)46-42(56)37(51)38(52)43(57)49-35(41(55)48-34)24-32-7-4-20-60-32/h1-20,33-38,51-52H,21-24H2,(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H,50,54)(H,58,59)/t33-,34+,35-,36+,37-,38-/m1/s1
InChIKeyHCLZXQVWQAHQMH-GEPCBSDJSA-N
XLogP2.52
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.91
LogP ≤ 52.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-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,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 71141276) is (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is HCLZXQVWQAHQMH-GEPCBSDJSA-N. The full InChI is InChI=1S/C44H42FN5O9S/c45-30-16-14-29(15-17-30)28-12-8-26(9-13-28)22-34-39(53)47-33(21-25-5-2-1-3-6-25)40(54)50-36(44(58)59)23-27-10-18-31(19-11-27)46-42(56)37(51)38(52)43(57)49-35(41(55)48-34)24-32-7-4-20-60-32/h1-20,33-38,51-52H,21-24H2,(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H,50,54)(H,58,59)/t33-,34+,35-,36+,37-,38-/m1/s1.
What are the key properties of (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 835.91 g/mol, XLogP of 2.52, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 71141276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).