(6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C45H41F3N2O7S — CID 158850492

About (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 158850492) has the molecular formula C45H41F3N2O7S and a molecular weight of 810.89 g/mol. Its IUPAC name is (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 158850492
• Molecular Formula: C45H41F3N2O7S
• Molecular Weight: 810.89 g/mol
• Exact Mass: 810.26
• IUPAC Name: (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1
• InChI: InChI=1S/C45H41F3N2O7S/c46-45(47,48)38-11-5-4-9-32(38)25-39-41(52)26-34(44(55)56)21-28-14-18-36(19-15-28)57-27-35(51)23-33(24-37-10-6-20-58-37)42(53)50-40(43(54)49-39)22-29-12-16-31(17-13-29)30-7-2-1-3-8-30/h1-20,33-34,39-40H,21-27H2,(H,49,54)(H,50,53)(H,55,56)/t33-,34+,39-,40+/m0/s1
• InChIKey: IZJUJQOARQEWHY-AZVJDCPTSA-N
• XLogP: 7.30
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.89
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 158850492) is (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1.

What is the InChIKey of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is IZJUJQOARQEWHY-AZVJDCPTSA-N. The full InChI is InChI=1S/C45H41F3N2O7S/c46-45(47,48)38-11-5-4-9-32(38)25-39-41(52)26-34(44(55)56)21-28-14-18-36(19-15-28)57-27-35(51)23-33(24-37-10-6-20-58-37)42(53)50-40(43(54)49-39)22-29-12-16-31(17-13-29)30-7-2-1-3-8-30/h1-20,33-34,39-40H,21-27H2,(H,49,54)(H,50,53)(H,55,56)/t33-,34+,39-,40+/m0/s1.

What are the key properties of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 810.89 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-12-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 158850492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).