2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid

C18H29N3O7S — CID 123332397

IUPAC2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid
SMILESCOCCNC(=O)CCCCCn1c(O)cc(SCC(NC(C)=O)C(=O)O)c1O
InChIInChI=1S/C18H29N3O7S/c1-12(22)20-13(18(26)27)11-29-14-10-16(24)21(17(14)25)8-5-3-4-6-15(23)19-7-9-28-2/h10,13,24-25H,3-9,11H2,1-2H3,(H,19,23)(H,20,22)(H,26,27)
InChIKeyKNHVKQOKBQPQMI-UHFFFAOYSA-N
MW431.51 g/mol
LogP0.90
Rot. Bonds14

About 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid

2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid (PubChem CID 123332397) has the molecular formula C18H29N3O7S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid
PubChem CID123332397
Molecular FormulaC18H29N3O7S
Molecular Weight431.51 g/mol
Exact Mass431.17
IUPAC Name2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid
SMILESCOCCNC(=O)CCCCCn1c(O)cc(SCC(NC(C)=O)C(=O)O)c1O
InChIInChI=1S/C18H29N3O7S/c1-12(22)20-13(18(26)27)11-29-14-10-16(24)21(17(14)25)8-5-3-4-6-15(23)19-7-9-28-2/h10,13,24-25H,3-9,11H2,1-2H3,(H,19,23)(H,20,22)(H,26,27)
InChIKeyKNHVKQOKBQPQMI-UHFFFAOYSA-N
XLogP0.90
TPSA150.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
6-[[4-[[2,5-Dihydroxy-3-(2-hydroxyethylsulfanyl)pyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 53770927
6-[[4-[[3-(2-Carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54419810
2-Acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
CID 57009433
2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid (CID 123332397) is 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid is COCCNC(=O)CCCCCn1c(O)cc(SCC(NC(C)=O)C(=O)O)c1O.
What is the InChIKey of 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid?
The InChIKey is KNHVKQOKBQPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O7S/c1-12(22)20-13(18(26)27)11-29-14-10-16(24)21(17(14)25)8-5-3-4-6-15(23)19-7-9-28-2/h10,13,24-25H,3-9,11H2,1-2H3,(H,19,23)(H,20,22)(H,26,27).
What are the key properties of 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid?
2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid has a molecular weight of 431.51 g/mol, XLogP of 0.90, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 123332397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).