3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide

C39H37BrN6O8 — CID 20674484

About 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide

3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide (PubChem CID 20674484) has the molecular formula C39H37BrN6O8 and a molecular weight of 797.66 g/mol. Its IUPAC name is 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
• PubChem CID: 20674484
• Molecular Formula: C39H37BrN6O8
• Molecular Weight: 797.66 g/mol
• Exact Mass: 796.19
• IUPAC Name: 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
• SMILES: COc1ccc(Cn2cc(Br)c(C)c(NC(=O)C(Cc3ccc(-n4nnc(COO)c4COO)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1
• InChI: InChI=1S/C39H37BrN6O8/c1-24-32(40)21-45(20-26-10-15-31(52-2)16-11-26)39(49)37(24)42-38(48)33(41-36(47)19-27-7-12-28-5-3-4-6-29(28)17-27)18-25-8-13-30(14-9-25)46-35(23-54-51)34(22-53-50)43-44-46/h3-17,21,33,50-51H,18-20,22-23H2,1-2H3,(H,41,47)(H,42,48)
• InChIKey: COZODJBVMWEGHQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 179.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

The IUPAC name of 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide (CID 20674484) is 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide.

What is the SMILES notation for 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

The canonical SMILES for 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide is COc1ccc(Cn2cc(Br)c(C)c(NC(=O)C(Cc3ccc(-n4nnc(COO)c4COO)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1.

What is the InChIKey of 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

The InChIKey is COZODJBVMWEGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37BrN6O8/c1-24-32(40)21-45(20-26-10-15-31(52-2)16-11-26)39(49)37(24)42-38(48)33(41-36(47)19-27-7-12-28-5-3-4-6-29(28)17-27)18-25-8-13-30(14-9-25)46-35(23-54-51)34(22-53-50)43-44-46/h3-17,21,33,50-51H,18-20,22-23H2,1-2H3,(H,41,47)(H,42,48).

What are the key properties of 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?

3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide has a molecular weight of 797.66 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4,5-bis(hydroperoxymethyl)triazol-1-yl]phenyl]-N-[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-2-[(2-naphthalen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 20674484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).