(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate

C14H18N4O8S — CID 123780734

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H18N4O8S/c1-8(19)27-7-11(22)16-5-9(20)15-4-10(21)17-6-14(25)26-18-12(23)2-3-13(18)24/h2-3,23-24H,4-7H2,1H3,(H,15,20)(H,16,22)(H,17,21)
InChIKeyQLCCUCXWTQAIOM-UHFFFAOYSA-N
MW402.39 g/mol
LogP-2.52
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 123780734) has the molecular formula C14H18N4O8S and a molecular weight of 402.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
PubChem CID123780734
Molecular FormulaC14H18N4O8S
Molecular Weight402.39 g/mol
Exact Mass402.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H18N4O8S/c1-8(19)27-7-11(22)16-5-9(20)15-4-10(21)17-6-14(25)26-18-12(23)2-3-13(18)24/h2-3,23-24H,4-7H2,1H3,(H,15,20)(H,16,22)(H,17,21)
InChIKeyQLCCUCXWTQAIOM-UHFFFAOYSA-N
XLogP-2.52
TPSA176.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate 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-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 54109610
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate
CID 54135286
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 54175676
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 54288179
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate
CID 54488983
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54507553
2-Acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
CID 57009433

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate (CID 123780734) is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is QLCCUCXWTQAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O8S/c1-8(19)27-7-11(22)16-5-9(20)15-4-10(21)17-6-14(25)26-18-12(23)2-3-13(18)24/h2-3,23-24H,4-7H2,1H3,(H,15,20)(H,16,22)(H,17,21).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 402.39 g/mol, XLogP of -2.52, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 123780734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).