![CAS 258289-54-2 2,5-Dioxopyrrolidin-1-yl 4-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]iMidazol-4-yl)pentanaMido)butanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/258289-54-2.gif)
CAS RN: 258289-54-2
2,5-Dioxopyrrolidin-1-yl 4-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]iMidazol-4-yl)pentanaMido)butanoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260311 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS258289-54-2
- Purity/Analytical Methods: >99.0%
258289-54-2 / (2,5-dioxopyrrolidin-1-yl) 4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
Basic Information
CAS
258289-54-2
Multi CAS
No
Molecular Formula
C18H26N4O6S
Molecular Weight
426.500000
Exact Mass
426.157306
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3
InChI
InChI=1S/C18H26N4O6S/c23-13(5-2-1-4-12-17-11(10-29-12)20-18(27)21-17)19-9-3-6-16(26)28-22-14(24)7-8-15(22)25/h11-12,17H,1-10H2,(H,19,23)(H2,20,21,27)/t11-,12-,17-/m0/s1
InChIKey
OUSUWQYKZFQMST-PRXAMGSTSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.72
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
103.38
TPSA
133.91
LogP / Solubility
WLOGP
0.22
MLOGP
0.22
XLogP3
-0.6
Consensus LogP
-0.05
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 258334-13-3 bis(2,2′-bipyridine-κN1,κN1′)[[2,2′-bipyridine]-5,5′-dicarboxylato(2-)-κN1,κN1′]-, dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/258334-13-3.gif)
