1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C14H21N3O8S — CID 175647858

IUPAC1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C14H21N3O8S/c1-8-9(16-14(21)15-8)5-3-2-4-6-12(19)25-17-11(18)7-10(13(17)20)26(22,23)24/h8-10H,2-7H2,1H3,(H2,15,16,21)(H,22,23,24)/t8-,9+,10?/m0/s1
InChIKeyRQXSLZYAWWMBHU-QIIDTADFSA-N
MW391.40 g/mol
LogP-0.52
Rot. Bonds8

About 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 175647858) has the molecular formula C14H21N3O8S and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID175647858
Molecular FormulaC14H21N3O8S
Molecular Weight391.40 g/mol
Exact Mass391.10
IUPAC Name1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C14H21N3O8S/c1-8-9(16-14(21)15-8)5-3-2-4-6-12(19)25-17-11(18)7-10(13(17)20)26(22,23)24/h8-10H,2-7H2,1H3,(H2,15,16,21)(H,22,23,24)/t8-,9+,10?/m0/s1
InChIKeyRQXSLZYAWWMBHU-QIIDTADFSA-N
XLogP-0.52
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 5-0.52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126969233
sodium;1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;hydride
CID 173044166
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
CID 101206729
CID 171042206
CID 171042206
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
(3S)-1-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 124582728
1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 71571498
(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoyl]amino]propanoate
CID 162523429
sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
CID 23700297
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
1-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 87891437
methyl 5-(5-methyl-2-oxoimidazolidin-4-yl)pentanoate
CID 101336229

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 175647858) is 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is RQXSLZYAWWMBHU-QIIDTADFSA-N. The full InChI is InChI=1S/C14H21N3O8S/c1-8-9(16-14(21)15-8)5-3-2-4-6-12(19)25-17-11(18)7-10(13(17)20)26(22,23)24/h8-10H,2-7H2,1H3,(H2,15,16,21)(H,22,23,24)/t8-,9+,10?/m0/s1.
What are the key properties of 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 391.40 g/mol, XLogP of -0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 175647858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).