3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide

C27H57N9O7 — CID 101204314

About 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide

3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide (PubChem CID 101204314) has the molecular formula C27H57N9O7 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide
• PubChem CID: 101204314
• Molecular Formula: C27H57N9O7
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.44
• IUPAC Name: 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide
• SMILES: NCCCCNC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN
• InChI: InChI=1S/C27H57N9O7/c28-9-1-2-13-35-26(40)36-27(20-41-17-6-23(37)32-14-3-10-29,21-42-18-7-24(38)33-15-4-11-30)22-43-19-8-25(39)34-16-5-12-31/h1-22,28-31H2,(H,32,37)(H,33,38)(H,34,39)(H2,35,36,40)
• InChIKey: OTYYGBRZYRLPIV-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 260.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide?

The IUPAC name of 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide (CID 101204314) is 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide.

What is the SMILES notation for 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide?

The canonical SMILES for 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide is NCCCCNC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN.

What is the InChIKey of 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide?

The InChIKey is OTYYGBRZYRLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N9O7/c28-9-1-2-13-35-26(40)36-27(20-41-17-6-23(37)32-14-3-10-29,21-42-18-7-24(38)33-15-4-11-30)22-43-19-8-25(39)34-16-5-12-31/h1-22,28-31H2,(H,32,37)(H,33,38)(H,34,39)(H2,35,36,40).

What are the key properties of 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide?

3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide has a molecular weight of 619.81 g/mol, XLogP of -2.62, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide is sourced from PubChem (CID 101204314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).