![CAS 122454-52-8 (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)butyl]aMino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Benzyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/122454-52-8.gif)
CAS RN: 122454-52-8
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)butyl]aMino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Benzyl Ester
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.20250728 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS122454-52-8
- Purity/Analytical Methods: >99.0%
122454-52-8 / benzyl 1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
Basic Information
CAS
122454-52-8
Multi CAS
No
Molecular Formula
C26H38N2O5
Molecular Weight
458.600000
Exact Mass
458.278072
SMILES
CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H38N2O5/c1-4-11-21(25(30)32-5-2)27-18(3)24(29)28-22-15-10-9-14-20(22)16-23(28)26(31)33-17-19-12-7-6-8-13-19/h6-8,12-13,18,20-23,27H,4-5,9-11,14-17H2,1-3H3
InChIKey
ZNAYHAPFFQRGES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
125.16
TPSA
84.94
LogP / Solubility
WLOGP
3.6
MLOGP
3.2
XLogP3
5
Consensus LogP
3.93
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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