2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

C23H45N4O8S+ — CID 156685364

About 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 156685364) has the molecular formula C23H45N4O8S+ and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
• PubChem CID: 156685364
• Molecular Formula: C23H45N4O8S+
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
• SMILES: CCC(C)(C)C(=O)NC(CC(=O)NCCOCCC1CO1)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C23H44N4O8S/c1-6-23(2,3)22(30)26-19(16-20(28)24-10-14-34-13-8-18-17-35-18)21(29)25-9-12-27(4,5)11-7-15-36(31,32)33/h18-19H,6-17H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33)/p+1
• InChIKey: KKJBEXOIPJFWQP-UHFFFAOYSA-O
• XLogP: -0.31
• TPSA: 163.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?

The IUPAC name of 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (CID 156685364) is 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?

The canonical SMILES for 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is CCC(C)(C)C(=O)NC(CC(=O)NCCOCCC1CO1)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O.

What is the InChIKey of 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?

The InChIKey is KKJBEXOIPJFWQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H44N4O8S/c1-6-23(2,3)22(30)26-19(16-20(28)24-10-14-34-13-8-18-17-35-18)21(29)25-9-12-27(4,5)11-7-15-36(31,32)33/h18-19H,6-17H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33)/p+1.

What are the key properties of 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?

2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 537.70 g/mol, XLogP of -0.31, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 156685364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).