6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid

C18H31N3O4S — CID 87758083

IUPAC6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C)[C@@H]21
InChIInChI=1S/C18H31N3O4S/c1-20(11-7-3-4-10-16(23)24)15(22)9-6-5-8-14-17-13(12-26-14)19-18(25)21(17)2/h13-14,17H,3-12H2,1-2H3,(H,19,25)(H,23,24)/t13-,14-,17-/m0/s1
InChIKeyUREVGJDXLXBAIA-ZQIUZPCESA-N
MW385.53 g/mol
LogP2.16
Rot. Bonds11

About 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid

6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid (PubChem CID 87758083) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid
PubChem CID87758083
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C)[C@@H]21
InChIInChI=1S/C18H31N3O4S/c1-20(11-7-3-4-10-16(23)24)15(22)9-6-5-8-14-17-13(12-26-14)19-18(25)21(17)2/h13-14,17H,3-12H2,1-2H3,(H,19,25)(H,23,24)/t13-,14-,17-/m0/s1
InChIKeyUREVGJDXLXBAIA-ZQIUZPCESA-N
XLogP2.16
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic 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)-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
3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123171464
methyl 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 87757658
5-[(3aR,4R,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141398828
4-[6-aminohexanoyl(methyl)amino]butanoic acid
CID 61160590
5-[(3aS,4S,6aR)-3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 56840338
5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
CID 88567841
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 22942189
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
10-[methyl(pentyl)amino]-10-oxodecanoic acid
CID 143390074
4-[heptanoyl(methyl)amino]butanoic acid
CID 43172442

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid?
The IUPAC name of 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid (CID 87758083) is 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid.
What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid?
The canonical SMILES for 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid is CN(CCCCCC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C)[C@@H]21.
What is the InChIKey of 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid?
The InChIKey is UREVGJDXLXBAIA-ZQIUZPCESA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-20(11-7-3-4-10-16(23)24)15(22)9-6-5-8-14-17-13(12-26-14)19-18(25)21(17)2/h13-14,17H,3-12H2,1-2H3,(H,19,25)(H,23,24)/t13-,14-,17-/m0/s1.
What are the key properties of 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid?
6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid has a molecular weight of 385.53 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid is sourced from PubChem (CID 87758083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).