dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate

C34H43N4O7P — CID 51002836

About dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate

dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate (PubChem CID 51002836) has the molecular formula C34H43N4O7P and a molecular weight of 650.71 g/mol. Its IUPAC name is dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate
• PubChem CID: 51002836
• Molecular Formula: C34H43N4O7P
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.29
• IUPAC Name: dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate
• SMILES: CCCC(=O)N[C@@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)C(=O)NCCCN1CCCNC1=O
• InChI: InChI=1S/C34H43N4O7P/c1-2-11-32(39)37-31(33(40)35-20-9-22-38-23-10-21-36-34(38)41)24-27-16-18-30(19-17-27)45-46(42,43-25-28-12-5-3-6-13-28)44-26-29-14-7-4-8-15-29/h3-8,12-19,31H,2,9-11,20-26H2,1H3,(H,35,40)(H,36,41)(H,37,39)/t31-/m0/s1
• InChIKey: NURIFPWINRJRMW-HKBQPEDESA-N
• XLogP: 5.36
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate?

The IUPAC name of dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate (CID 51002836) is dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate.

What is the SMILES notation for dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate?

The canonical SMILES for dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate is CCCC(=O)N[C@@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)C(=O)NCCCN1CCCNC1=O.

What is the InChIKey of dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate?

The InChIKey is NURIFPWINRJRMW-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43N4O7P/c1-2-11-32(39)37-31(33(40)35-20-9-22-38-23-10-21-36-34(38)41)24-27-16-18-30(19-17-27)45-46(42,43-25-28-12-5-3-6-13-28)44-26-29-14-7-4-8-15-29/h3-8,12-19,31H,2,9-11,20-26H2,1H3,(H,35,40)(H,36,41)(H,37,39)/t31-/m0/s1.

What are the key properties of dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate?

dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate has a molecular weight of 650.71 g/mol, XLogP of 5.36, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [4-[(2S)-2-(butanoylamino)-3-oxo-3-[3-(2-oxo-1,3-diazinan-1-yl)propylamino]propyl]phenyl] phosphate is sourced from PubChem (CID 51002836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).