(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate

C21H27N3O6 — CID 89032054

IUPAC(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
SMILESNC(=O)C(Cc1ccccc1)NC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O6/c22-21(29)16(14-15-8-4-3-5-9-15)23-17(25)10-6-1-2-7-11-20(28)30-24-18(26)12-13-19(24)27/h3-5,8-9,16H,1-2,6-7,10-14H2,(H2,22,29)(H,23,25)
InChIKeyXTBPQSQZFVYZIT-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.15
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate

(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate (PubChem CID 89032054) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
PubChem CID89032054
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
SMILESNC(=O)C(Cc1ccccc1)NC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O6/c22-21(29)16(14-15-8-4-3-5-9-15)23-17(25)10-6-1-2-7-11-20(28)30-24-18(26)12-13-19(24)27/h3-5,8-9,16H,1-2,6-7,10-14H2,(H2,22,29)(H,23,25)
InChIKeyXTBPQSQZFVYZIT-UHFFFAOYSA-N
XLogP1.15
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 142732287
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
CID 11002177
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
(2,5-dioxopyrrolidin-1-yl) 2-[(2-phenoxyacetyl)amino]-3-phenylpropanoate
CID 19166619
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate (CID 89032054) is (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate is NC(=O)C(Cc1ccccc1)NC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate?
The InChIKey is XTBPQSQZFVYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c22-21(29)16(14-15-8-4-3-5-9-15)23-17(25)10-6-1-2-7-11-20(28)30-24-18(26)12-13-19(24)27/h3-5,8-9,16H,1-2,6-7,10-14H2,(H2,22,29)(H,23,25).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate?
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate has a molecular weight of 417.46 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate is sourced from PubChem (CID 89032054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).