(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

C14H20N4O4S — CID 98545037

IUPAC(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
SMILESNC1=N[C@@H]2[C@H](CCCCC(=O)ON3C(=O)CCC3=O)SC[C@H]2N1
InChIInChI=1S/C14H20N4O4S/c15-14-16-8-7-23-9(13(8)17-14)3-1-2-4-12(21)22-18-10(19)5-6-11(18)20/h8-9,13H,1-7H2,(H3,15,16,17)/t8-,9+,13+/m1/s1
InChIKeyRVNCPTOYUFIJGP-ZDMBXUJBSA-N
MW340.41 g/mol
LogP-0.08
Rot. Bonds6

About (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

(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 (PubChem CID 98545037) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98545037
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name(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
SMILESNC1=N[C@@H]2[C@H](CCCCC(=O)ON3C(=O)CCC3=O)SC[C@H]2N1
InChIInChI=1S/C14H20N4O4S/c15-14-16-8-7-23-9(13(8)17-14)3-1-2-4-12(21)22-18-10(19)5-6-11(18)20/h8-9,13H,1-7H2,(H3,15,16,17)/t8-,9+,13+/m1/s1
InChIKeyRVNCPTOYUFIJGP-ZDMBXUJBSA-N
XLogP-0.08
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
(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
1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 10143344
(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
6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
CID 137203546
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
CID 175095812
(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
3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane
CID 161209251
6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
CID 129149543
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2S)-6-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid
CID 78321188

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@@H]2[C@H](CCCCC(=O)ON3C(=O)CCC3=O)SC[C@H]2N1.
What is the InChIKey of (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?
The InChIKey is RVNCPTOYUFIJGP-ZDMBXUJBSA-N. The full InChI is InChI=1S/C14H20N4O4S/c15-14-16-8-7-23-9(13(8)17-14)3-1-2-4-12(21)22-18-10(19)5-6-11(18)20/h8-9,13H,1-7H2,(H3,15,16,17)/t8-,9+,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.41 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).