(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride

C28H49ClN2O6 — CID 70049025

About (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride (PubChem CID 70049025) has the molecular formula C28H49ClN2O6 and a molecular weight of 545.16 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride
• PubChem CID: 70049025
• Molecular Formula: C28H49ClN2O6
• Molecular Weight: 545.16 g/mol
• Exact Mass: 544.33
• IUPAC Name: (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1cc(OCCCOC)c2c(c1)OCCO2)C(C)C.Cl
• InChI: InChI=1S/C28H48N2O6.ClH/c1-6-7-9-30-28(32)20(4)14-24(31)23(29)18-22(19(2)3)15-21-16-25(34-11-8-10-33-5)27-26(17-21)35-12-13-36-27;/h16-17,19-20,22-24,31H,6-15,18,29H2,1-5H3,(H,30,32);1H/t20-,22+,23+,24+;/m1./s1
• InChIKey: VFZRIIIHPDORGC-QFUPZHBKSA-N
• XLogP: 4.13
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.16
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride?

The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride (CID 70049025) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride.

What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride?

The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1cc(OCCCOC)c2c(c1)OCCO2)C(C)C.Cl.

What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride?

The InChIKey is VFZRIIIHPDORGC-QFUPZHBKSA-N. The full InChI is InChI=1S/C28H48N2O6.ClH/c1-6-7-9-30-28(32)20(4)14-24(31)23(29)18-22(19(2)3)15-21-16-25(34-11-8-10-33-5)27-26(17-21)35-12-13-36-27;/h16-17,19-20,22-24,31H,6-15,18,29H2,1-5H3,(H,30,32);1H/t20-,22+,23+,24+;/m1./s1.

What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride?

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 545.16 g/mol, XLogP of 4.13, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride is sourced from PubChem (CID 70049025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).