![CAS 864825-69-4 Benzoic acid, 5-[[[(2S)-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864825-69-4.gif)
CAS RN: 864825-69-4
Benzoic acid, 5-[[[(2S)-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-
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.20250419 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS864825-69-4
- Purity/Analytical Methods: >99.0%
864825-69-4 / 5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
Basic Information
CAS
864825-69-4
Multi CAS
Yes
Molecular Formula
C37H43N5O7
Molecular Weight
669.800000
Exact Mass
669.316249
InChI
InChI=1S/C37H43N5O7/c1-21-15-26(32(38)43)16-22(2)27(21)18-29(41-36(47)49-37(4,5)6)34(44)42(20-24-13-14-31(48-7)28(17-24)35(45)46)23(3)33-39-19-30(40-33)25-11-9-8-10-12-25/h8-17,19,23,29H,18,20H2,1-7H3,(H2,38,43)(H,39,40)(H,41,47)(H,45,46)/t23-,29-/m0/s1
InChIKey
CVBROCMWRIDGFZ-IADCTJSHSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
23
Fraction Csp3
0.32
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
184.24
TPSA
176.94
LogP / Solubility
WLOGP
5.73
MLOGP
5.09
XLogP3
4.8
Consensus LogP
5.21
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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