6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid

C17H29N3O4S — CID 22390116

IUPAC6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C17H29N3O4S/c1-20(10-6-2-3-9-15(22)23)14(21)8-5-4-7-13-16-12(11-25-13)18-17(24)19-16/h12-13,16H,2-11H2,1H3,(H,22,23)(H2,18,19,24)
InChIKeyGUFJTCTUJFIGDF-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.82
Rot. Bonds11

About 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid

6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid (PubChem CID 22390116) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid
PubChem CID22390116
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C17H29N3O4S/c1-20(10-6-2-3-9-15(22)23)14(21)8-5-4-7-13-16-12(11-25-13)18-17(24)19-16/h12-13,16H,2-11H2,1H3,(H,22,23)(H2,18,19,24)
InChIKeyGUFJTCTUJFIGDF-UHFFFAOYSA-N
XLogP1.82
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid (CID 22390116) is 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid is CN(CCCCCC(=O)O)C(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid?
The InChIKey is GUFJTCTUJFIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-20(10-6-2-3-9-15(22)23)14(21)8-5-4-7-13-16-12(11-25-13)18-17(24)19-16/h12-13,16H,2-11H2,1H3,(H,22,23)(H2,18,19,24).
What are the key properties of 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid?
6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid has a molecular weight of 371.50 g/mol, XLogP of 1.82, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 22390116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).