(6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C49H45N3O7S — CID 158716877

About (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 158716877) has the molecular formula C49H45N3O7S and a molecular weight of 819.98 g/mol. Its IUPAC name is (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 158716877
• Molecular Formula: C49H45N3O7S
• Molecular Weight: 819.98 g/mol
• Exact Mass: 819.30
• IUPAC Name: (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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](Cc2ccc(-c3cccnc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1
• InChI: InChI=1S/C49H45N3O7S/c53-41-27-39(28-43-9-5-23-60-43)47(55)52-45(26-34-10-16-36(17-11-34)35-6-2-1-3-7-35)48(56)51-44(25-33-12-18-37(19-13-33)38-8-4-22-50-30-38)46(54)29-40(49(57)58)24-32-14-20-42(21-15-32)59-31-41/h1-23,30,39-40,44-45H,24-29,31H2,(H,51,56)(H,52,55)(H,57,58)/t39-,40+,44-,45+/m0/s1
• InChIKey: IJKQHDIPIGQFAO-SUJWHSRFSA-N
• XLogP: 7.35
• TPSA: 151.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.98
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 158716877) is (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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](Cc2ccc(-c3cccnc3)cc2)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]-12-[(4-pyridin-3-ylphenyl)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 IJKQHDIPIGQFAO-SUJWHSRFSA-N. The full InChI is InChI=1S/C49H45N3O7S/c53-41-27-39(28-43-9-5-23-60-43)47(55)52-45(26-34-10-16-36(17-11-34)35-6-2-1-3-7-35)48(56)51-44(25-33-12-18-37(19-13-33)38-8-4-22-50-30-38)46(54)29-40(49(57)58)24-32-14-20-42(21-15-32)59-31-41/h1-23,30,39-40,44-45H,24-29,31H2,(H,51,56)(H,52,55)(H,57,58)/t39-,40+,44-,45+/m0/s1.

What are the key properties of (6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)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 819.98 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-12-[(4-pyridin-3-ylphenyl)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 158716877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).