5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid

C13H23N5O5S — CID 87661612

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid
SMILESCCC(=O)N(NC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)ON
InChIInChI=1S/C13H23N5O5S/c1-2-10(19)18(23-14)17-7(12(20)21)4-3-5-9-11-8(6-24-9)15-13(22)16-11/h7-9,11,17H,2-6,14H2,1H3,(H,20,21)(H2,15,16,22)/t7?,8-,9-,11-/m0/s1
InChIKeyAYLKYCNHVHTQMR-XJBKFIJSSA-N
MW361.42 g/mol
LogP-0.68
Rot. Bonds9

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid (PubChem CID 87661612) has the molecular formula C13H23N5O5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid
PubChem CID87661612
Molecular FormulaC13H23N5O5S
Molecular Weight361.42 g/mol
Exact Mass361.14
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid
SMILESCCC(=O)N(NC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)ON
InChIInChI=1S/C13H23N5O5S/c1-2-10(19)18(23-14)17-7(12(20)21)4-3-5-9-11-8(6-24-9)15-13(22)16-11/h7-9,11,17H,2-6,14H2,1H3,(H,20,21)(H2,15,16,22)/t7?,8-,9-,11-/m0/s1
InChIKeyAYLKYCNHVHTQMR-XJBKFIJSSA-N
XLogP-0.68
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
CID 54190060
2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
CID 91271809
methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
CID 101178922
2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-7-amino-7-oxoheptanoic acid
CID 123858691
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]-2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 59173074
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
CID 87338970
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide
CID 131724269
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoic acid
CID 90687858
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]-2-methylpropanamide
CID 138485148
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
CID 119204798
(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide
CID 11824579
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
CID 22826394

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid (CID 87661612) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid is CCC(=O)N(NC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)ON.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid?
The InChIKey is AYLKYCNHVHTQMR-XJBKFIJSSA-N. The full InChI is InChI=1S/C13H23N5O5S/c1-2-10(19)18(23-14)17-7(12(20)21)4-3-5-9-11-8(6-24-9)15-13(22)16-11/h7-9,11,17H,2-6,14H2,1H3,(H,20,21)(H2,15,16,22)/t7?,8-,9-,11-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid has a molecular weight of 361.42 g/mol, XLogP of -0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(2-aminooxy-2-propanoylhydrazinyl)pentanoic acid is sourced from PubChem (CID 87661612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).