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

C22H29N3O5S — CID 158117067

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13NO2.C10H16N2O3S/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/s1
InChIKeyFRDIOBWSDFXKQU-CAGKOAJJSA-N
MW447.56 g/mol
LogP3.37
Rot. Bonds9

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid (PubChem CID 158117067) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 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]pentanoic acid;4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid
PubChem CID158117067
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13NO2.C10H16N2O3S/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/s1
InChIKeyFRDIOBWSDFXKQU-CAGKOAJJSA-N
XLogP3.37
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.37
H-Bond Donors ≤ 55
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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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione
CID 160877041
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;3-(hydroxymethyl)naphthalen-2-ol
CID 161158492
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
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;piperazine
CID 88707271
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 118500683
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine
CID 87930696
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

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]pentanoic acid;4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid (CID 158117067) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic 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]pentanoic acid;4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid?
The InChIKey is FRDIOBWSDFXKQU-CAGKOAJJSA-N. The full InChI is InChI=1S/C12H13NO2.C10H16N2O3S/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/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]pentanoic acid;4-(1H-indol-3-yl)butanoic acid?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid has a molecular weight of 447.56 g/mol, XLogP of 3.37, 9 rotatable bonds, 5 hydrogen bond donors, and 4 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]pentanoic acid;4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 158117067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).