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

C55H54N4O9 — CID 161285889

About (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

(2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 161285889) has the molecular formula C55H54N4O9 and a molecular weight of 915.06 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
• PubChem CID: 161285889
• Molecular Formula: C55H54N4O9
• Molecular Weight: 915.06 g/mol
• Exact Mass: 914.39
• IUPAC Name: (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@H](CO)C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)C1
• InChI: InChI=1S/C55H54N4O9/c60-34-50(55(66)67)59-53(64)45-30-38-15-22-47(23-16-38)68-35-46(61)32-44(29-37-11-18-42(19-12-37)43-25-27-56-28-26-43)52(63)58-49(31-39-13-20-41(21-14-39)40-9-5-2-6-10-40)54(65)57-48(51(62)33-45)24-17-36-7-3-1-4-8-36/h1-16,18-23,25-28,44-45,48-50,60H,17,24,29-35H2,(H,57,65)(H,58,63)(H,59,64)(H,66,67)/t44-,45-,48+,49-,50-/m1/s1
• InChIKey: VFSDYROAPJVLIH-AGQWKOACSA-N
• XLogP: 6.15
• TPSA: 201.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.06
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 161285889) is (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@H](CO)C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)C1.

What is the InChIKey of (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

The InChIKey is VFSDYROAPJVLIH-AGQWKOACSA-N. The full InChI is InChI=1S/C55H54N4O9/c60-34-50(55(66)67)59-53(64)45-30-38-15-22-47(23-16-38)68-35-46(61)32-44(29-37-11-18-42(19-12-37)43-25-27-56-28-26-43)52(63)58-49(31-39-13-20-41(21-14-39)40-9-5-2-6-10-40)54(65)57-48(51(62)33-45)24-17-36-7-3-1-4-8-36/h1-16,18-23,25-28,44-45,48-50,60H,17,24,29-35H2,(H,57,65)(H,58,63)(H,59,64)(H,66,67)/t44-,45-,48+,49-,50-/m1/s1.

What are the key properties of (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

(2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid has a molecular weight of 915.06 g/mol, XLogP of 6.15, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 161285889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).