CAS RN: 219968-28-2
Nω-(2-Acetamido-3,4,6-tri-O-benzyl-2-deoxy-β-D-glucopyranosyl)-Nα-(tert-butoxycarbonyl)-L-asparagine Benzyl Ester
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.20250115 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTA1685
- Purity/Analytical Methods: >97.0%(HPLC)
219968-28-2 / benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
Basic Information
CAS
219968-28-2
Multi CAS
No
Molecular Formula
C45H53N3O10
Molecular Weight
795.900000
Exact Mass
795.373095
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C45H53N3O10/c1-31(49)46-39-41(55-28-34-21-13-7-14-22-34)40(54-27-33-19-11-6-12-20-33)37(30-53-26-32-17-9-5-10-18-32)57-42(39)48-38(50)25-36(47-44(52)58-45(2,3)4)43(51)56-29-35-23-15-8-16-24-35/h5-24,36-37,39-42H,25-30H2,1-4H3,(H,46,49)(H,47,52)(H,48,50)/t36-,37+,39+,40+,41+,42+/m0/s1
InChIKey
CRNGSGNVFXQOBD-VEEXYVTKSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
3
Molar refractivity
214.56
TPSA
159.75
LogP / Solubility
WLOGP
5.75
MLOGP
5.13
XLogP3
5
Consensus LogP
5.29
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-10.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.76
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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