(4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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

C44H42FN5O8S — CID 70884673

IUPAC(4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C44H42FN5O8S/c45-31-16-14-30(15-17-31)29-12-8-27(9-13-29)22-35-40(53)48-34(21-26-5-2-1-3-6-26)41(54)50-37(44(57)58)23-28-10-18-32(19-11-28)46-43(56)38(51)25-39(52)47-36(42(55)49-35)24-33-7-4-20-59-33/h1-20,34-38,51H,21-25H2,(H,46,56)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,57,58)/t34-,35+,36-,37+,38-/m1/s1
InChIKeyKSWSWHYINKQENQ-LYBWPPJBSA-N
MW819.91 g/mol
LogP3.55
Rot. Bonds8

About (4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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 70884673) has the molecular formula C44H42FN5O8S and a molecular weight of 819.91 g/mol. Its IUPAC name is (4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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 CID70884673
Molecular FormulaC44H42FN5O8S
Molecular Weight819.91 g/mol
Exact Mass819.27
IUPAC Name(4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C44H42FN5O8S/c45-31-16-14-30(15-17-31)29-12-8-27(9-13-29)22-35-40(53)48-34(21-26-5-2-1-3-6-26)41(54)50-37(44(57)58)23-28-10-18-32(19-11-28)46-43(56)38(51)25-39(52)47-36(42(55)49-35)24-33-7-4-20-59-33/h1-20,34-38,51H,21-25H2,(H,46,56)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,57,58)/t34-,35+,36-,37+,38-/m1/s1
InChIKeyKSWSWHYINKQENQ-LYBWPPJBSA-N
XLogP3.55
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 53.55
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-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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 70884673) is (4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1.
What is the InChIKey of (4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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 KSWSWHYINKQENQ-LYBWPPJBSA-N. The full InChI is InChI=1S/C44H42FN5O8S/c45-31-16-14-30(15-17-31)29-12-8-27(9-13-29)22-35-40(53)48-34(21-26-5-2-1-3-6-26)41(54)50-37(44(57)58)23-28-10-18-32(19-11-28)46-43(56)38(51)25-39(52)47-36(42(55)49-35)24-33-7-4-20-59-33/h1-20,34-38,51H,21-25H2,(H,46,56)(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,57,58)/t34-,35+,36-,37+,38-/m1/s1.
What are the key properties of (4R,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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,8R,11S,14R,17S)-14-benzyl-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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 819.91 g/mol, XLogP of 3.55, 8 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-11-[[4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-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 70884673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).