2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium

C22H46N12O6+2 — CID 59561914

About 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium

2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium (PubChem CID 59561914) has the molecular formula C22H46N12O6+2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium.

Molecular Properties

• Compound Name: 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium
• PubChem CID: 59561914
• Molecular Formula: C22H46N12O6+2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.37
• IUPAC Name: 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium
• SMILES: CC(=O)N[C@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@@H](CC(=O)NCCNCC[NH3+])C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C22H44N12O6/c1-16(35)32-18(15-20(37)29-9-7-27-5-3-24)22(39)33-17(14-19(36)28-8-6-26-4-2-23)21(38)30-10-12-40-13-11-31-34-25/h17-18,26-27H,2-15,23-24H2,1H3,(H,28,36)(H,29,37)(H,30,38)(H,32,35)(H,33,39)/p+2/t17-,18+/m0/s1
• InChIKey: BRYHSYGLBKYRDI-ZWKOTPCHSA-P
• XLogP: -5.91
• TPSA: 282.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium?

The IUPAC name of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium (CID 59561914) is 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium.

What is the SMILES notation for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium?

The canonical SMILES for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium is CC(=O)N[C@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@@H](CC(=O)NCCNCC[NH3+])C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium?

The InChIKey is BRYHSYGLBKYRDI-ZWKOTPCHSA-P. The full InChI is InChI=1S/C22H44N12O6/c1-16(35)32-18(15-20(37)29-9-7-27-5-3-24)22(39)33-17(14-19(36)28-8-6-26-4-2-23)21(38)30-10-12-40-13-11-31-34-25/h17-18,26-27H,2-15,23-24H2,1H3,(H,28,36)(H,29,37)(H,30,38)(H,32,35)(H,33,39)/p+2/t17-,18+/m0/s1.

What are the key properties of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium?

2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium has a molecular weight of 574.69 g/mol, XLogP of -5.91, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium is sourced from PubChem (CID 59561914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).