N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide

C30H53N4O8+ — CID 91092307

About N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide

N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide (PubChem CID 91092307) has the molecular formula C30H53N4O8+ and a molecular weight of 597.77 g/mol. Its IUPAC name is N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide
• PubChem CID: 91092307
• Molecular Formula: C30H53N4O8+
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.39
• IUPAC Name: N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide
• SMILES: CCCCNCC1=CCC([N+]2=CC2)C(C2C(C)CC(NC(=O)C(O)CC)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
• InChI: InChI=1S/C30H52N4O8/c1-6-8-11-32-15-18-9-10-20(34-12-13-34)26(41-18)22-17(3)14-19(33-28(38)21(35)7-2)25(23(22)36)42-29-24(37)27(31-5)30(4,39)16-40-29/h9,12,17,19-27,29,31-32,35-37,39H,6-8,10-11,13-16H2,1-5H3/p+1
• InChIKey: LVLBIUDVOWZMCD-UHFFFAOYSA-O
• XLogP: -0.77
• TPSA: 164.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide?

The IUPAC name of N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide (CID 91092307) is N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide is CCCCNCC1=CCC([N+]2=CC2)C(C2C(C)CC(NC(=O)C(O)CC)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.

What is the InChIKey of N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide?

The InChIKey is LVLBIUDVOWZMCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H52N4O8/c1-6-8-11-32-15-18-9-10-20(34-12-13-34)26(41-18)22-17(3)14-19(33-28(38)21(35)7-2)25(23(22)36)42-29-24(37)27(31-5)30(4,39)16-40-29/h9,12,17,19-27,29,31-32,35-37,39H,6-8,10-11,13-16H2,1-5H3/p+1.

What are the key properties of N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide?

N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide has a molecular weight of 597.77 g/mol, XLogP of -0.77, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2H-azirin-1-ium-1-yl)-6-(butylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-5-methylcyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 91092307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).