(2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide

C28H36N4O6 — CID 89144971

About (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide

(2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide (PubChem CID 89144971) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide
• PubChem CID: 89144971
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)NCCCCCCON(O)O
• InChI: InChI=1S/C28H36N4O6/c1-21-20-22(2)31-27(30-21)38-25(26(33)29-18-12-4-5-13-19-37-32(34)35)28(36-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25,34-35H,4-5,12-13,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1
• InChIKey: LIFUYSQOCMEJJN-RUZDIDTESA-N
• XLogP: 4.12
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide?

The IUPAC name of (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide (CID 89144971) is (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide.

What is the SMILES notation for (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide?

The canonical SMILES for (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide is COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)NCCCCCCON(O)O.

What is the InChIKey of (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide?

The InChIKey is LIFUYSQOCMEJJN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N4O6/c1-21-20-22(2)31-27(30-21)38-25(26(33)29-18-12-4-5-13-19-37-32(34)35)28(36-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25,34-35H,4-5,12-13,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1.

What are the key properties of (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide?

(2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide has a molecular weight of 524.62 g/mol, XLogP of 4.12, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-(dihydroxyamino)oxyhexyl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanamide is sourced from PubChem (CID 89144971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).