5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

C19H30N4O3S2 — CID 171379446

IUPAC5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)=N[C@@H]21
InChIInChI=1S/C19H30N4O3S2/c24-16(25)8-4-2-6-13-17-11(9-27-13)20-15(22-17)7-3-1-5-14-18-12(10-28-14)21-19(26)23-18/h11-14,17-18H,1-10H2,(H,20,22)(H,24,25)(H2,21,23,26)/t11-,12-,13-,14-,17-,18-/m0/s1
InChIKeyKOVACVKIEVRMEY-RJNKSYOCSA-N
MW426.61 g/mol
LogP2.21
Rot. Bonds10

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

5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 171379446) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID171379446
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)=N[C@@H]21
InChIInChI=1S/C19H30N4O3S2/c24-16(25)8-4-2-6-13-17-11(9-27-13)20-15(22-17)7-3-1-5-14-18-12(10-28-14)21-19(26)23-18/h11-14,17-18H,1-10H2,(H,20,22)(H,24,25)(H2,21,23,26)/t11-,12-,13-,14-,17-,18-/m0/s1
InChIKeyKOVACVKIEVRMEY-RJNKSYOCSA-N
XLogP2.21
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-methylprop-2-enamide
CID 87539040
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 171379446) is 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)=N[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is KOVACVKIEVRMEY-RJNKSYOCSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c24-16(25)8-4-2-6-13-17-11(9-27-13)20-15(22-17)7-3-1-5-14-18-12(10-28-14)21-19(26)23-18/h11-14,17-18H,1-10H2,(H,20,22)(H,24,25)(H2,21,23,26)/t11-,12-,13-,14-,17-,18-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 426.61 g/mol, XLogP of 2.21, 10 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-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 171379446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).