CAS RN: 2055048-54-7
Azido-PEG5-Ala-Ala-Asn-PAB
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.20250121 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2055048-54-7
- Purity/Analytical Methods: >99.0%
2055048-54-7 / (2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]butanediamide
Basic Information
CAS
2055048-54-7
Multi CAS
No
Molecular Formula
C30H48N8O11
Molecular Weight
696.700000
Exact Mass
696.344254
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C30H48N8O11/c1-21(34-27(41)7-9-45-11-13-47-15-17-49-18-16-48-14-12-46-10-8-33-38-32)28(42)35-22(2)29(43)37-25(19-26(31)40)30(44)36-24-5-3-23(20-39)4-6-24/h3-6,21-22,25,39H,7-20H2,1-2H3,(H2,31,40)(H,34,41)(H,35,42)(H,36,44)(H,37,43)/t21-,22-,25-/m0/s1
InChIKey
OKDSKCFISZTBMN-HWBMXIPRSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
28
H-bond acceptors
12
H-bond donors
6
Molar refractivity
174.67
TPSA
274.63
LogP / Solubility
WLOGP
-0.73
MLOGP
-0.58
XLogP3
-2
Consensus LogP
-1.1
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble
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)
-7.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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