![CAS 1399008-27-5 N,N’-[(2S,2’S)-[(2-Iodo-1,3-phenylene)bis(oxy)]bis(propane-2,1-diyl)]bis(mesitylamide) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/i1122-jpgcontextbwfzdgvyfhjvb3r8mjg0mjv8aw1hz2uvanblz3xommevadfjlzg5mzeymda5oteynjivstexmjiuanbnfdrhztnmzdrhm2e4ngeymjqyzthjm2q4ytzimgzlmgy3yzhloty4y2qwmgfmotixztviy2rhnmrhmtg1zgzimzi.jpeg)
CAS RN: 1399008-27-5
N,N’-[(2S,2’S)-[(2-Iodo-1,3-phenylene)bis(oxy)]bis(propane-2,1-diyl)]bis(mesitylamide)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260415 | 50mg | In stock | Shanghai | Inquiry |
- Product code: ICTI1122
- Purity/Analytical Methods: >96.0%(HPLC)
1399008-27-5 / N-[(2S)-2-[2-iodo-3-[(2S)-1-[(2,4,6-trimethylbenzoyl)amino]propan-2-yl]oxyphenoxy]propyl]-2,4,6-trimethylbenzamide
Basic Information
CAS
1399008-27-5
Multi CAS
No
Molecular Formula
C32H39IN2O4
Molecular Weight
642.600000
Exact Mass
642.195460
SMILES
CC1=CC(=C(C(=C1)C)C(=O)NC[C@H](C)OC2=C(C(=CC=C2)O[C@@H](C)CNC(=O)C3=C(C=C(C=C3C)C)C)I)C
InChI
InChI=1S/C32H39IN2O4/c1-18-12-20(3)28(21(4)13-18)31(36)34-16-24(7)38-26-10-9-11-27(30(26)33)39-25(8)17-35-32(37)29-22(5)14-19(2)15-23(29)6/h9-15,24-25H,16-17H2,1-8H3,(H,34,36)(H,35,37)/t24-,25-/m0/s1
InChIKey
JAYNHBKHWBZEMW-DQEYMECFSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
165.31
TPSA
76.66
LogP / Solubility
WLOGP
6.54
MLOGP
5.81
XLogP3
7.5
Consensus LogP
6.62
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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