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

C47H48N4O9S — CID 159104446

About [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid

[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid (PubChem CID 159104446) has the molecular formula C47H48N4O9S and a molecular weight of 844.99 g/mol. Its IUPAC name is [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid.

Molecular Properties

• Compound Name: [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid
• PubChem CID: 159104446
• Molecular Formula: C47H48N4O9S
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.31
• IUPAC Name: [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)NCS(=O)(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)C1
• InChI: InChI=1S/C47H48N4O9S/c52-40-28-38(26-35-21-23-48-24-22-35)46(55)51-43(27-34-11-16-37(17-12-34)36-9-5-2-6-10-36)47(56)50-42(20-15-32-7-3-1-4-8-32)44(53)29-39(45(54)49-31-61(57,58)59)25-33-13-18-41(19-14-33)60-30-40/h1-14,16-19,21-24,38-39,42-43H,15,20,25-31H2,(H,49,54)(H,50,56)(H,51,55)(H,57,58,59)/t38-,39-,42+,43-/m1/s1
• InChIKey: KDRVEEUKSCMUKG-HZHQMCSASA-N
• XLogP: 4.88
• TPSA: 197.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid (CID 159104446) is [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid.

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

The canonical SMILES for [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)NCS(=O)(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)C1.

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

The InChIKey is KDRVEEUKSCMUKG-HZHQMCSASA-N. The full InChI is InChI=1S/C47H48N4O9S/c52-40-28-38(26-35-21-23-48-24-22-35)46(55)51-43(27-34-11-16-37(17-12-34)36-9-5-2-6-10-36)47(56)50-42(20-15-32-7-3-1-4-8-32)44(53)29-39(45(54)49-31-61(57,58)59)25-33-13-18-41(19-14-33)60-30-40/h1-14,16-19,21-24,38-39,42-43H,15,20,25-31H2,(H,49,54)(H,50,56)(H,51,55)(H,57,58,59)/t38-,39-,42+,43-/m1/s1.

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

[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid has a molecular weight of 844.99 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 159104446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).