2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide

C28H61N9O3 — CID 58005077

About 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide

2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide (PubChem CID 58005077) has the molecular formula C28H61N9O3 and a molecular weight of 571.86 g/mol. Its IUPAC name is 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide
• PubChem CID: 58005077
• Molecular Formula: C28H61N9O3
• Molecular Weight: 571.86 g/mol
• Exact Mass: 571.49
• IUPAC Name: 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide
• SMILES: CC(C)(C)C(=O)CN(CCCNC(=O)CN(CCCN)CCCN)CCCNC(=O)CN(CCCN)CCCN
• InChI: InChI=1S/C28H61N9O3/c1-28(2,3)25(38)22-35(20-8-14-33-26(39)23-36(16-4-10-29)17-5-11-30)21-9-15-34-27(40)24-37(18-6-12-31)19-7-13-32/h4-24,29-32H2,1-3H3,(H,33,39)(H,34,40)
• InChIKey: QNFUGWYDQSOMRJ-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 189.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.86
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
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 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide?

The IUPAC name of 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide (CID 58005077) is 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide.

What is the SMILES notation for 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide?

The canonical SMILES for 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide is CC(C)(C)C(=O)CN(CCCNC(=O)CN(CCCN)CCCN)CCCNC(=O)CN(CCCN)CCCN.

What is the InChIKey of 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide?

The InChIKey is QNFUGWYDQSOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H61N9O3/c1-28(2,3)25(38)22-35(20-8-14-33-26(39)23-36(16-4-10-29)17-5-11-30)21-9-15-34-27(40)24-37(18-6-12-31)19-7-13-32/h4-24,29-32H2,1-3H3,(H,33,39)(H,34,40).

What are the key properties of 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide?

2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide has a molecular weight of 571.86 g/mol, XLogP of -1.08, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide is sourced from PubChem (CID 58005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).