CAS RN: 2682097-30-7
(S)-2-((S)-2-Amino-5-guanidinopentanamido)-5-guanidinopentanoic acid trifluoroacetate
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.20260516 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2682097-30-7
- Purity/Analytical Methods: >99.0%
2682097-30-7 / (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
2682097-30-7
Multi CAS
No
Molecular Formula
C14H27F3N8O5
Molecular Weight
444.410000
Exact Mass
444.205650
SMILES
C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H26N8O3.C2HF3O2/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17;3-2(4,5)1(6)7/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19);(H,6,7)/t7-,8-;/m0./s1
InChIKey
UIUDBNSWEVFMDZ-WSZWBAFRSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.64
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
8
Molar refractivity
101.05
TPSA
258.52
LogP / Solubility
WLOGP
-2.38
MLOGP
-2.06
XLogP3
-2.38
Consensus LogP
-2.27
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.12
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
3.5
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