5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid

C16H30N4O3S — CID 175095812

IUPAC5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
SMILESCCCCCC(=O)O.NC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21
InChIInChI=1S/C10H18N4OS.C6H12O2/c11-8(15)4-2-1-3-7-9-6(5-16-7)13-10(12)14-9;1-2-3-4-5-6(7)8/h6-7,9H,1-5H2,(H2,11,15)(H3,12,13,14);2-5H2,1H3,(H,7,8)/t6-,7-,9-;/m0./s1
InChIKeyOSFNMTYMYMKRLN-UFLZEWODSA-N
MW358.51 g/mol
LogP1.45
Rot. Bonds9

About 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid

5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid (PubChem CID 175095812) has the molecular formula C16H30N4O3S and a molecular weight of 358.51 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
PubChem CID175095812
Molecular FormulaC16H30N4O3S
Molecular Weight358.51 g/mol
Exact Mass358.20
IUPAC Name5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
SMILESCCCCCC(=O)O.NC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21
InChIInChI=1S/C10H18N4OS.C6H12O2/c11-8(15)4-2-1-3-7-9-6(5-16-7)13-10(12)14-9;1-2-3-4-5-6(7)8/h6-7,9H,1-5H2,(H2,11,15)(H3,12,13,14);2-5H2,1H3,(H,7,8)/t6-,7-,9-;/m0./s1
InChIKeyOSFNMTYMYMKRLN-UFLZEWODSA-N
XLogP1.45
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
CID 129149543
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
(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
5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 87758275
5-[(3aR,4R,6aS)-3-octanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 142859195
(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
5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 95048134
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 158553293
5-[(3aS,4S,6aR)-2-(2-aminoethoxyamino)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 170901953
5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
CID 88567841
6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
CID 123811957

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid (CID 175095812) is 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid is CCCCCC(=O)O.NC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid?
The InChIKey is OSFNMTYMYMKRLN-UFLZEWODSA-N. The full InChI is InChI=1S/C10H18N4OS.C6H12O2/c11-8(15)4-2-1-3-7-9-6(5-16-7)13-10(12)14-9;1-2-3-4-5-6(7)8/h6-7,9H,1-5H2,(H2,11,15)(H3,12,13,14);2-5H2,1H3,(H,7,8)/t6-,7-,9-;/m0./s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid?
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid has a molecular weight of 358.51 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid is sourced from PubChem (CID 175095812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).