![CAS 153162-70-0 N-[6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1 -oxopentyl]amino]hexyl]-carbamic Acid 1,1-Dimethylethyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/153162-70-0.gif)
CAS RN: 153162-70-0
N-[6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1 -oxopentyl]amino]hexyl]-carbamic Acid 1,1-Dimethylethyl Ester
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-062718
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
153162-70-0 / tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
Basic Information
CAS
153162-70-0
Multi CAS
No
Molecular Formula
C21H38N4O4S
Molecular Weight
442.600000
Exact Mass
442.261377
SMILES
CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C21H38N4O4S/c1-21(2,3)29-20(28)23-13-9-5-4-8-12-22-17(26)11-7-6-10-16-18-15(14-30-16)24-19(27)25-18/h15-16,18H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H2,24,25,27)/t15-,16-,18-/m0/s1
InChIKey
SVLNCGHFZLQFOA-BQFCYCMXSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.86
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
4
Molar refractivity
119.67
TPSA
108.56
LogP / Solubility
WLOGP
2.91
MLOGP
2.59
XLogP3
2.2
Consensus LogP
2.57
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 153172-30-6 4H-1,3-Dioxolo[4,5-c]pyrrole, 4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-5-(phenylmethyl)-, (3aR,4R,6aS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/153172-30-6.gif)
