(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate

C18H29N3O6S — CID 58275042

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate
SMILESCCC(=O)N(C)CCN(CCSCCC(=O)ON1C(=O)CCC1=O)C(=O)CC
InChIInChI=1S/C18H29N3O6S/c1-4-14(22)19(3)9-10-20(15(23)5-2)11-13-28-12-8-18(26)27-21-16(24)6-7-17(21)25/h4-13H2,1-3H3
InChIKeyPRMLZURXPTWFFQ-UHFFFAOYSA-N
MW415.51 g/mol
LogP0.82
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate (PubChem CID 58275042) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate
PubChem CID58275042
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate
SMILESCCC(=O)N(C)CCN(CCSCCC(=O)ON1C(=O)CCC1=O)C(=O)CC
InChIInChI=1S/C18H29N3O6S/c1-4-14(22)19(3)9-10-20(15(23)5-2)11-13-28-12-8-18(26)27-21-16(24)6-7-17(21)25/h4-13H2,1-3H3
InChIKeyPRMLZURXPTWFFQ-UHFFFAOYSA-N
XLogP0.82
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 50.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate (CID 58275042) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate is CCC(=O)N(C)CCN(CCSCCC(=O)ON1C(=O)CCC1=O)C(=O)CC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate?
The InChIKey is PRMLZURXPTWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-4-14(22)19(3)9-10-20(15(23)5-2)11-13-28-12-8-18(26)27-21-16(24)6-7-17(21)25/h4-13H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate has a molecular weight of 415.51 g/mol, XLogP of 0.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoate is sourced from PubChem (CID 58275042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).