[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium

C26H45N2O9+ — CID 58225525

About [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium

[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium (PubChem CID 58225525) has the molecular formula C26H45N2O9+ and a molecular weight of 529.65 g/mol. Its IUPAC name is [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium
• PubChem CID: 58225525
• Molecular Formula: C26H45N2O9+
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.31
• IUPAC Name: [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium
• SMILES: C#CCOCCOCCOCCCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]([NH3+])CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H44N2O9/c1-8-11-33-13-15-35-16-14-34-12-9-10-21(29)20(18-23(31)37-26(5,6)7)28-24(32)19(27)17-22(30)36-25(2,3)4/h1,19-20H,9-18,27H2,2-7H3,(H,28,32)/p+1/t19-,20-/m0/s1
• InChIKey: AKLCEFQOIMQQBO-PMACEKPBSA-O
• XLogP: 0.58
• TPSA: 154.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium?

The IUPAC name of [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium (CID 58225525) is [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium.

What is the SMILES notation for [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium?

The canonical SMILES for [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium is C#CCOCCOCCOCCCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]([NH3+])CC(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium?

The InChIKey is AKLCEFQOIMQQBO-PMACEKPBSA-O. The full InChI is InChI=1S/C26H44N2O9/c1-8-11-33-13-15-35-16-14-34-12-9-10-21(29)20(18-23(31)37-26(5,6)7)28-24(32)19(27)17-22(30)36-25(2,3)4/h1,19-20H,9-18,27H2,2-7H3,(H,28,32)/p+1/t19-,20-/m0/s1.

What are the key properties of [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium?

[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 529.65 g/mol, XLogP of 0.58, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 58225525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).