![CAS 125663-37-8 N-[2-[2-[2-[BIS[2-(1,1-DIMETHYLETHOXY)-2-OXOETHYL]AMINO]-5-BROMOPHENOXY]ETHOXY]-4-METHYLPHENYL]-N-[2-(1,1-DIMETHYLETHOXY)-2-OXOETHYL]-GLYCINE TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/125663-37-8.gif)
CAS RN: 125663-37-8
N-[2-[2-[2-[BIS[2-(1,1-DIMETHYLETHOXY)-2-OXOETHYL]AMINO]-5-BROMOPHENOXY]ETHOXY]-4-METHYLPHENYL]-N-[2-(1,1-DIMETHYLETHOXY)-2-OXOETHYL]-GLYCINE TERT-BUTYL ESTER
- Product code: SSC-030565
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
125663-37-8 / tert-butyl 2-[2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-bromophenoxy]ethoxy]-4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate
Basic Information
CAS
125663-37-8
Multi CAS
No
Molecular Formula
C39H57BrN2O10
Molecular Weight
793.800000
Exact Mass
792.319660
SMILES
CC1=CC(=C(C=C1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)OCCOC2=C(C=CC(=C2)Br)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C39H57BrN2O10/c1-26-14-16-28(41(22-32(43)49-36(2,3)4)23-33(44)50-37(5,6)7)30(20-26)47-18-19-48-31-21-27(40)15-17-29(31)42(24-34(45)51-38(8,9)10)25-35(46)52-39(11,12)13/h14-17,20-21H,18-19,22-25H2,1-13H3
InChIKey
CLZWAWBPWVRRGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
15
H-bond acceptors
12
Molar refractivity
204.12
TPSA
130.14
LogP / Solubility
WLOGP
7.19
MLOGP
6.4
XLogP3
8.5
Consensus LogP
7.36
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-11.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 125675-09-4 4-[2-[(1S,2R,4aS,7S,8aR)-4a-[(Acetyloxy)methyl]-1,2,3,4,4a,7,8,8a-octahydro-7-hydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-naphthalenyl]ethyl]-2(5H)-furanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/125675-09-4.gif)
