(6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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

C36H35BrN4O7S — CID 71141337

About (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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 71141337) has the molecular formula C36H35BrN4O7S and a molecular weight of 747.67 g/mol. Its IUPAC name is (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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: 71141337
• Molecular Formula: C36H35BrN4O7S
• Molecular Weight: 747.67 g/mol
• Exact Mass: 746.14
• IUPAC Name: (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccs2)N1
• InChI: InChI=1S/C36H35BrN4O7S/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
• InChIKey: LWTCZUHMXUMGSV-ORYMTKCHSA-N
• XLogP: 3.20
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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 71141337) is (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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(Br)cc2)NC(=O)[C@H](Cc2cccs2)N1.

What is the InChIKey of (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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 LWTCZUHMXUMGSV-ORYMTKCHSA-N. The full InChI is InChI=1S/C36H35BrN4O7S/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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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 747.67 g/mol, XLogP of 3.20, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)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 71141337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).