(6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C37H37FN4O7S — CID 70884570

IUPAC(6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C37H37FN4O7S/c38-26-13-8-24(9-14-26)19-30-35(45)40-29(17-12-23-5-2-1-3-6-23)34(44)42-32(37(47)48)20-25-10-15-27(16-11-25)49-22-33(43)39-31(36(46)41-30)21-28-7-4-18-50-28/h1-11,13-16,18,29-32H,12,17,19-22H2,(H,39,43)(H,40,45)(H,41,46)(H,42,44)(H,47,48)/t29-,30+,31-,32+/m1/s1
InChIKeyJOMKWXKUCJYENT-IQLXHWPESA-N
MW700.79 g/mol
LogP2.96
Rot. Bonds8

About (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884570) has the molecular formula C37H37FN4O7S and a molecular weight of 700.79 g/mol. Its IUPAC name is (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID70884570
Molecular FormulaC37H37FN4O7S
Molecular Weight700.79 g/mol
Exact Mass700.24
IUPAC Name(6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C37H37FN4O7S/c38-26-13-8-24(9-14-26)19-30-35(45)40-29(17-12-23-5-2-1-3-6-23)34(44)42-32(37(47)48)20-25-10-15-27(16-11-25)49-22-33(43)39-31(36(46)41-30)21-28-7-4-18-50-28/h1-11,13-16,18,29-32H,12,17,19-22H2,(H,39,43)(H,40,45)(H,41,46)(H,42,44)(H,47,48)/t29-,30+,31-,32+/m1/s1
InChIKeyJOMKWXKUCJYENT-IQLXHWPESA-N
XLogP2.96
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.79
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884570) is (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cccs2)N1.
What is the InChIKey of (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is JOMKWXKUCJYENT-IQLXHWPESA-N. The full InChI is InChI=1S/C37H37FN4O7S/c38-26-13-8-24(9-14-26)19-30-35(45)40-29(17-12-23-5-2-1-3-6-23)34(44)42-32(37(47)48)20-25-10-15-27(16-11-25)49-22-33(43)39-31(36(46)41-30)21-28-7-4-18-50-28/h1-11,13-16,18,29-32H,12,17,19-22H2,(H,39,43)(H,40,45)(H,41,46)(H,42,44)(H,47,48)/t29-,30+,31-,32+/m1/s1.
What are the key properties of (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 700.79 g/mol, XLogP of 2.96, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,15S)-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 70884570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).