[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium

C34H35N2O7+ — CID 163714222

About [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium

[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium (PubChem CID 163714222) has the molecular formula C34H35N2O7+ and a molecular weight of 583.66 g/mol. Its IUPAC name is [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium.

Molecular Properties

• Compound Name: [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
• PubChem CID: 163714222
• Molecular Formula: C34H35N2O7+
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.24
• IUPAC Name: [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
• SMILES: C[C@@](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1)(Oc1ccccc1)C(=O)[OH2+]
• InChI: InChI=1S/C34H34N2O7/c1-34(32(37)38,43-29-11-6-3-7-12-29)22-25-13-16-28(17-14-25)40-20-8-19-36(23-26-9-4-2-5-10-26)33(39)35-27-15-18-30-31(21-27)42-24-41-30/h2-7,9-18,21H,8,19-20,22-24H2,1H3,(H,35,39)(H,37,38)/p+1/t34-/m0/s1
• InChIKey: KLXVVHJGWOHQPI-UMSFTDKQSA-O
• XLogP: 5.55
• TPSA: 109.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium?

The IUPAC name of [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium (CID 163714222) is [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium.

What is the SMILES notation for [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium?

The canonical SMILES for [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium is C[C@@](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1)(Oc1ccccc1)C(=O)[OH2+].

What is the InChIKey of [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium?

The InChIKey is KLXVVHJGWOHQPI-UMSFTDKQSA-O. The full InChI is InChI=1S/C34H34N2O7/c1-34(32(37)38,43-29-11-6-3-7-12-29)22-25-13-16-28(17-14-25)40-20-8-19-36(23-26-9-4-2-5-10-26)33(39)35-27-15-18-30-31(21-27)42-24-41-30/h2-7,9-18,21H,8,19-20,22-24H2,1H3,(H,35,39)(H,37,38)/p+1/t34-/m0/s1.

What are the key properties of [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium?

[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium has a molecular weight of 583.66 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium is sourced from PubChem (CID 163714222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).