4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide

C15H25N3O4S — CID 89353330

IUPAC4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide
SMILESCCC(C)C(=O)C(N)CCC(=O)NCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C15H25N3O4S/c1-3-9(2)14(21)10(16)4-5-12(19)17-6-7-18-13(20)8-11(23)15(18)22/h9-11,23H,3-8,16H2,1-2H3,(H,17,19)
InChIKeyZFVWPDUNGHYWDB-UHFFFAOYSA-N
MW343.45 g/mol
LogP-0.12
Rot. Bonds9

About 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide

4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide (PubChem CID 89353330) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide.

Molecular Properties

Compound Name4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide
PubChem CID89353330
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide
SMILESCCC(C)C(=O)C(N)CCC(=O)NCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C15H25N3O4S/c1-3-9(2)14(21)10(16)4-5-12(19)17-6-7-18-13(20)8-11(23)15(18)22/h9-11,23H,3-8,16H2,1-2H3,(H,17,19)
InChIKeyZFVWPDUNGHYWDB-UHFFFAOYSA-N
XLogP-0.12
TPSA109.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 88983253
N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-4-ethoxy-4-methylpentanamide
CID 137465708
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-7-methyloctanamide
CID 146319764
1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane
CID 142329747
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid
CID 164802056
18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 154643354
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-3-[2-(3-methylbutoxy)ethoxy]propanamide
CID 153317713
6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite
CID 166462592
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(4-methylpentyl)hexanamide
CID 171520139
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide?
The IUPAC name of 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide (CID 89353330) is 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide.
What is the SMILES notation for 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide?
The canonical SMILES for 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide is CCC(C)C(=O)C(N)CCC(=O)NCCN1C(=O)CC(S)C1=O.
What is the InChIKey of 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide?
The InChIKey is ZFVWPDUNGHYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-3-9(2)14(21)10(16)4-5-12(19)17-6-7-18-13(20)8-11(23)15(18)22/h9-11,23H,3-8,16H2,1-2H3,(H,17,19).
What are the key properties of 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide?
4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide has a molecular weight of 343.45 g/mol, XLogP of -0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide is sourced from PubChem (CID 89353330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).