CAS RN: 1026295-98-6
(S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide
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.20260303 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1026295-98-6
- Purity/Analytical Methods: >99.0%
1026295-98-6 / (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
(S)-2-(2-((S)-2-Acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide | DTXSID90434774 | RefChem:211033
Basic Information
CAS
1026295-98-6
Multi CAS
Yes
Molecular Formula
C28H36F3N5O7
Molecular Weight
611.600000
Exact Mass
611.256683
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C28H36F3N5O7/c1-15(2)11-21(34-17(4)37)25(40)33-14-23(38)36-20(7-5-6-10-32-27(42)28(29,30)31)26(41)35-18-8-9-19-16(3)12-24(39)43-22(19)13-18/h8-9,12-13,15,20-21H,5-7,10-11,14H2,1-4H3,(H,32,42)(H,33,40)(H,34,37)(H,35,41)(H,36,38)/t20-,21-/m0/s1
InChIKey
WNMCTLCPQSJJAP-SFTDATJTSA-N
Synonyms
(S)-2-(2-((S)-2-Acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide
DTXSID90434774
RefChem:211033
DTXCID80385600
C28H36F3N5O7
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
5
Molar refractivity
150.77
TPSA
175.71
LogP / Solubility
WLOGP
2.04
MLOGP
1.85
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
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
No
Log Kp (skin permeation)
-5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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