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

C36H35FN4O7S — CID 71141279

IUPAC(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C36H35FN4O7S/c37-25-12-8-23(9-13-25)18-29-33(43)39-28(17-22-5-2-1-3-6-22)34(44)41-31(36(46)47)19-24-10-14-26(15-11-24)48-21-32(42)38-30(35(45)40-29)20-27-7-4-16-49-27/h1-16,28-31H,17-21H2,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t28-,29+,30-,31-/m0/s1
InChIKeyKJFSHSRVOYTGBE-JVVMDBNWSA-N
MW686.76 g/mol
LogP2.57
Rot. Bonds7

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

(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 71141279) has the molecular formula C36H35FN4O7S and a molecular weight of 686.76 g/mol. Its IUPAC name is (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID71141279
Molecular FormulaC36H35FN4O7S
Molecular Weight686.76 g/mol
Exact Mass686.22
IUPAC Name(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C36H35FN4O7S/c37-25-12-8-23(9-13-25)18-29-33(43)39-28(17-22-5-2-1-3-6-22)34(44)41-31(36(46)47)19-24-10-14-26(15-11-24)48-21-32(42)38-30(35(45)40-29)20-27-7-4-16-49-27/h1-16,28-31H,17-21H2,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t28-,29+,30-,31-/m0/s1
InChIKeyKJFSHSRVOYTGBE-JVVMDBNWSA-N
XLogP2.57
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.76
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 71141279) is (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2cccs2)N1.
What is the InChIKey of (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 KJFSHSRVOYTGBE-JVVMDBNWSA-N. The full InChI is InChI=1S/C36H35FN4O7S/c37-25-12-8-23(9-13-25)18-29-33(43)39-28(17-22-5-2-1-3-6-22)34(44)41-31(36(46)47)19-24-10-14-26(15-11-24)48-21-32(42)38-30(35(45)40-29)20-27-7-4-16-49-27/h1-16,28-31H,17-21H2,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t28-,29+,30-,31-/m0/s1.
What are the key properties of (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 686.76 g/mol, XLogP of 2.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-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 71141279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).