N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide

C27H58N10O4 — CID 59391592

About N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide

N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide (PubChem CID 59391592) has the molecular formula C27H58N10O4 and a molecular weight of 586.83 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide
• PubChem CID: 59391592
• Molecular Formula: C27H58N10O4
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.46
• IUPAC Name: N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide
• SMILES: NCCCNC(=O)CCN(CCCN(CCC(=O)NCCCN)CCC(=O)NCCCN)CCC(=O)NCCCN
• InChI: InChI=1S/C27H58N10O4/c28-10-1-14-32-24(38)6-20-36(21-7-25(39)33-15-2-11-29)18-5-19-37(22-8-26(40)34-16-3-12-30)23-9-27(41)35-17-4-13-31/h1-23,28-31H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
• InChIKey: ACKBHGILGXEZHC-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 226.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide?

The IUPAC name of N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide (CID 59391592) is N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide.

What is the SMILES notation for N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide?

The canonical SMILES for N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide is NCCCNC(=O)CCN(CCCN(CCC(=O)NCCCN)CCC(=O)NCCCN)CCC(=O)NCCCN.

What is the InChIKey of N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide?

The InChIKey is ACKBHGILGXEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N10O4/c28-10-1-14-32-24(38)6-20-36(21-7-25(39)33-15-2-11-29)18-5-19-37(22-8-26(40)34-16-3-12-30)23-9-27(41)35-17-4-13-31/h1-23,28-31H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41).

What are the key properties of N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide?

N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide has a molecular weight of 586.83 g/mol, XLogP of -2.60, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propyl]amino]propanamide is sourced from PubChem (CID 59391592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).