(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C15H22N4O4S — CID 166986654

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESC/N=C1/N[C@H]2[C@H](CS[C@H]2CCCCC(=O)ON2C(=O)CCC2=O)N1
InChIInChI=1S/C15H22N4O4S/c1-16-15-17-9-8-24-10(14(9)18-15)4-2-3-5-13(22)23-19-11(20)6-7-12(19)21/h9-10,14H,2-8H2,1H3,(H2,16,17,18)/t9-,10-,14-/m0/s1
InChIKeyRLVXLWMHVPBHTK-BHDSKKPTSA-N
MW354.43 g/mol
LogP0.19
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 166986654) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID166986654
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESC/N=C1/N[C@H]2[C@H](CS[C@H]2CCCCC(=O)ON2C(=O)CCC2=O)N1
InChIInChI=1S/C15H22N4O4S/c1-16-15-17-9-8-24-10(14(9)18-15)4-2-3-5-13(22)23-19-11(20)6-7-12(19)21/h9-10,14H,2-8H2,1H3,(H2,16,17,18)/t9-,10-,14-/m0/s1
InChIKeyRLVXLWMHVPBHTK-BHDSKKPTSA-N
XLogP0.19
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88868578
(2,5-dioxopyrrolidin-1-yl) 4-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoate
CID 124603219
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 98545037
bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate
CID 101465284
sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 58079513
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 118987154
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88940517
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153931
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 121337646
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 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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 166986654) is (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is C/N=C1/N[C@H]2[C@H](CS[C@H]2CCCCC(=O)ON2C(=O)CCC2=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is RLVXLWMHVPBHTK-BHDSKKPTSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-16-15-17-9-8-24-10(14(9)18-15)4-2-3-5-13(22)23-19-11(20)6-7-12(19)21/h9-10,14H,2-8H2,1H3,(H2,16,17,18)/t9-,10-,14-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 354.43 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 166986654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).