1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea

C45H62N6O2 — CID 46868339

About 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea

1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea (PubChem CID 46868339) has the molecular formula C45H62N6O2 and a molecular weight of 719.03 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea
• PubChem CID: 46868339
• Molecular Formula: C45H62N6O2
• Molecular Weight: 719.03 g/mol
• Exact Mass: 718.49
• IUPAC Name: 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea
• SMILES: O=C(NCCCNCCCCCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H62N6O2/c52-44(50-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)48-34-18-32-46-30-16-2-1-3-17-31-47-33-19-35-49-45(53)51-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41/h4-15,20-27,42-43,46-47H,1-3,16-19,28-37H2,(H2,48,50,52)(H2,49,51,53)
• InChIKey: DHJZOOZZJSAZJN-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 106.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.03
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea?

The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea (CID 46868339) is 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea.

What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea?

The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea is O=C(NCCCNCCCCCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea?

The InChIKey is DHJZOOZZJSAZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6O2/c52-44(50-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)48-34-18-32-46-30-16-2-1-3-17-31-47-33-19-35-49-45(53)51-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41/h4-15,20-27,42-43,46-47H,1-3,16-19,28-37H2,(H2,48,50,52)(H2,49,51,53).

What are the key properties of 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea?

1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea has a molecular weight of 719.03 g/mol, XLogP of 7.94, 26 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea is sourced from PubChem (CID 46868339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).