(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid

C19H30N4O6S — CID 144975415

IUPAC(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)N2CCNCC2)C1=O)C(=O)O
InChIInChI=1S/C19H30N4O6S/c1-13(24)21-14(19(28)29)12-30-15-11-17(26)23(18(15)27)8-4-2-3-5-16(25)22-9-6-20-7-10-22/h14-15,20H,2-12H2,1H3,(H,21,24)(H,28,29)/t14-,15?/m0/s1
InChIKeyLRGZVQYAFCUJFN-MLCCFXAWSA-N
MW442.54 g/mol
LogP-0.57
Rot. Bonds11

About (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 144975415) has the molecular formula C19H30N4O6S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID144975415
Molecular FormulaC19H30N4O6S
Molecular Weight442.54 g/mol
Exact Mass442.19
IUPAC Name(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)N2CCNCC2)C1=O)C(=O)O
InChIInChI=1S/C19H30N4O6S/c1-13(24)21-14(19(28)29)12-30-15-11-17(26)23(18(15)27)8-4-2-3-5-16(25)22-9-6-20-7-10-22/h14-15,20H,2-12H2,1H3,(H,21,24)(H,28,29)/t14-,15?/m0/s1
InChIKeyLRGZVQYAFCUJFN-MLCCFXAWSA-N
XLogP-0.57
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
CID 121459701
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
1-[6-(4-hydroxypiperazin-1-yl)-6-oxohexyl]-3-methylpyrrolidine-2,5-dione
CID 165403609
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 126491665
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid (CID 144975415) is (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)N2CCNCC2)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is LRGZVQYAFCUJFN-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H30N4O6S/c1-13(24)21-14(19(28)29)12-30-15-11-17(26)23(18(15)27)8-4-2-3-5-16(25)22-9-6-20-7-10-22/h14-15,20H,2-12H2,1H3,(H,21,24)(H,28,29)/t14-,15?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 442.54 g/mol, XLogP of -0.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 144975415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).