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

C43H40N2O7S — CID 158979744

About (6S,9R,12S,15R)-4,7,10,13-tetraoxo-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 158979744) has the molecular formula C43H40N2O7S and a molecular weight of 728.87 g/mol. Its IUPAC name is (6S,9R,12S,15R)-4,7,10,13-tetraoxo-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 158979744
• Molecular Formula: C43H40N2O7S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.26
• IUPAC Name: (6S,9R,12S,15R)-4,7,10,13-tetraoxo-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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](c2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1
• InChI: InChI=1S/C43H40N2O7S/c46-35-24-33(25-37-12-7-21-53-37)41(48)44-38(23-29-13-17-31(18-14-29)30-8-3-1-4-9-30)42(49)45-40(32-10-5-2-6-11-32)39(47)26-34(43(50)51)22-28-15-19-36(20-16-28)52-27-35/h1-21,33-34,38,40H,22-27H2,(H,44,48)(H,45,49)(H,50,51)/t33-,34+,38+,40-/m0/s1
• InChIKey: JOVOZNPRUHRDST-NFSGMIMHSA-N
• XLogP: 6.41
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	6.41
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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 158979744) is (6S,9R,12S,15R)-4,7,10,13-tetraoxo-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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](c2ccccc2)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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is JOVOZNPRUHRDST-NFSGMIMHSA-N. The full InChI is InChI=1S/C43H40N2O7S/c46-35-24-33(25-37-12-7-21-53-37)41(48)44-38(23-29-13-17-31(18-14-29)30-8-3-1-4-9-30)42(49)45-40(32-10-5-2-6-11-32)39(47)26-34(43(50)51)22-28-15-19-36(20-16-28)52-27-35/h1-21,33-34,38,40H,22-27H2,(H,44,48)(H,45,49)(H,50,51)/t33-,34+,38+,40-/m0/s1.

What are the key properties of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 728.87 g/mol, XLogP of 6.41, 7 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-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 158979744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).