ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate

C20H33N5O8 — CID 163385146

About ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate

ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate (PubChem CID 163385146) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate.

Molecular Properties

• Compound Name: ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate
• PubChem CID: 163385146
• Molecular Formula: C20H33N5O8
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.23
• IUPAC Name: ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate
• SMILES: C=COC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)OC(C)=O
• InChI: InChI=1S/C20H33N5O8/c1-5-32-20(31)14(8-6-7-9-21)24-19(30)15(10-16(22)27)25-17(28)11(2)23-18(29)12(3)33-13(4)26/h5,11-12,14-15H,1,6-10,21H2,2-4H3,(H2,22,27)(H,23,29)(H,24,30)(H,25,28)
• InChIKey: HUPQXSOYWCTAIJ-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 209.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate?

The IUPAC name of ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate (CID 163385146) is ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate.

What is the SMILES notation for ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate?

The canonical SMILES for ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate is C=COC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)OC(C)=O.

What is the InChIKey of ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate?

The InChIKey is HUPQXSOYWCTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-5-32-20(31)14(8-6-7-9-21)24-19(30)15(10-16(22)27)25-17(28)11(2)23-18(29)12(3)33-13(4)26/h5,11-12,14-15H,1,6-10,21H2,2-4H3,(H2,22,27)(H,23,29)(H,24,30)(H,25,28).

What are the key properties of ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate?

ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate has a molecular weight of 471.51 g/mol, XLogP of -1.90, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate is sourced from PubChem (CID 163385146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).