1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione

C72H75N9O12 — CID 144772466

About 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione

1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 144772466) has the molecular formula C72H75N9O12 and a molecular weight of 1258.44 g/mol. Its IUPAC name is 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 144772466
• Molecular Formula: C72H75N9O12
• Molecular Weight: 1258.44 g/mol
• Exact Mass: 1257.55
• IUPAC Name: 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C(=O)N1CCCCCCn1c(=O)n(CCCCCCN2C(=O)[C@@H](Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c(=O)n(CCCCCCN2C(=O)[C@H](Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c1=O
• InChI: InChI=1S/C72H75N9O12/c82-61-58(49-52-31-13-7-14-32-52)64(85)79(55-37-19-10-20-38-55)70(91)73(61)43-25-1-4-28-46-76-67(88)77(47-29-5-2-26-44-74-62(83)59(50-53-33-15-8-16-34-53)65(86)80(71(74)92)56-39-21-11-22-40-56)69(90)78(68(76)89)48-30-6-3-27-45-75-63(84)60(51-54-35-17-9-18-36-54)66(87)81(72(75)93)57-41-23-12-24-42-57/h7-24,31-42,58-60H,1-6,25-30,43-51H2/t58-,59+,60?
• InChIKey: BYPJQMLECKCMAK-BOJBWJNCSA-N
• XLogP: 9.42
• TPSA: 239.07 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.44
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione (CID 144772466) is 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione is O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C(=O)N1CCCCCCn1c(=O)n(CCCCCCN2C(=O)[C@@H](Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c(=O)n(CCCCCCN2C(=O)[C@H](Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c1=O.

What is the InChIKey of 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is BYPJQMLECKCMAK-BOJBWJNCSA-N. The full InChI is InChI=1S/C72H75N9O12/c82-61-58(49-52-31-13-7-14-32-52)64(85)79(55-37-19-10-20-38-55)70(91)73(61)43-25-1-4-28-46-76-67(88)77(47-29-5-2-26-44-74-62(83)59(50-53-33-15-8-16-34-53)65(86)80(71(74)92)56-39-21-11-22-40-56)69(90)78(68(76)89)48-30-6-3-27-45-75-63(84)60(51-54-35-17-9-18-36-54)66(87)81(72(75)93)57-41-23-12-24-42-57/h7-24,31-42,58-60H,1-6,25-30,43-51H2/t58-,59+,60?.

What are the key properties of 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione?

1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1258.44 g/mol, XLogP of 9.42, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-5-[6-[(5S)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-3-[6-[(5R)-5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl]hexyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 144772466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).