[6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate

C41H74N4O13 — CID 89227157

About [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate

[6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate (PubChem CID 89227157) has the molecular formula C41H74N4O13 and a molecular weight of 831.06 g/mol. Its IUPAC name is [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate.

Molecular Properties

• Compound Name: [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate
• PubChem CID: 89227157
• Molecular Formula: C41H74N4O13
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.53
• IUPAC Name: [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate
• SMILES: COCCCOc1cc(CC(CC(NC(=O)CCCCCON(O)O)C(CC(C(=O)NCC(C)C)C(C)C)OC(=O)CCCCCON(O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C41H74N4O13/c1-29(2)28-42-41(48)34(31(5)6)27-37(58-40(47)17-12-10-14-23-57-45(51)52)35(43-39(46)16-11-9-13-22-56-44(49)50)26-33(30(3)4)24-32-18-19-36(54-8)38(25-32)55-21-15-20-53-7/h18-19,25,29-31,33-35,37,49-52H,9-17,20-24,26-28H2,1-8H3,(H,42,48)(H,43,46)
• InChIKey: HVZKMCHLDSPJIA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 218.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate?

The IUPAC name of [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate (CID 89227157) is [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate.

What is the SMILES notation for [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate?

The canonical SMILES for [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate is COCCCOc1cc(CC(CC(NC(=O)CCCCCON(O)O)C(CC(C(=O)NCC(C)C)C(C)C)OC(=O)CCCCCON(O)O)C(C)C)ccc1OC.

What is the InChIKey of [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate?

The InChIKey is HVZKMCHLDSPJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N4O13/c1-29(2)28-42-41(48)34(31(5)6)27-37(58-40(47)17-12-10-14-23-57-45(51)52)35(43-39(46)16-11-9-13-22-56-44(49)50)26-33(30(3)4)24-32-18-19-36(54-8)38(25-32)55-21-15-20-53-7/h18-19,25,29-31,33-35,37,49-52H,9-17,20-24,26-28H2,1-8H3,(H,42,48)(H,43,46).

What are the key properties of [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate?

[6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate has a molecular weight of 831.06 g/mol, XLogP of 6.29, 34 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-(dihydroxyamino)oxyhexanoylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 6-(dihydroxyamino)oxyhexanoate is sourced from PubChem (CID 89227157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).