![CAS 198062-54-3 (3S,3AS,6AR)-3-ISOPROPYL-1-(METHANESULFONYL)-4-[4-(1-PIPERIDINYL)-2(E)-BUTENOYL]PERHYDROPYRROLO[3,2B]PYRROL-2(1H)-ONE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198062-54-3.gif)
CAS RN: 198062-54-3
(3S,3AS,6AR)-3-ISOPROPYL-1-(METHANESULFONYL)-4-[4-(1-PIPERIDINYL)-2(E)-BUTENOYL]PERHYDROPYRROLO[3,2B]PYRROL-2(1H)-ONE HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS198062-54-3
- Purity/Analytical Methods: >99.0%
198062-54-3 / (3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Basic Information
CAS
198062-54-3
Multi CAS
No
Molecular Formula
C19H31N3O4S
Molecular Weight
397.500000
Exact Mass
397.203528
SMILES
CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
InChIKey
NDNKNUMSTIMSHQ-URZKGLGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.79
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
103.35
TPSA
78
LogP / Solubility
WLOGP
1.07
MLOGP
0.97
XLogP3
1.3
Consensus LogP
1.11
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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