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CAS 2093153-08-1 N-Boc-N-bis(PEG4-NHS ester) molecular structure lightbox
CAS RN: 2093153-08-1

N-Boc-N-bis(PEG4-NHS ester)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260520 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2093153-08-1
  • Purity/Analytical Methods: >99.0%
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2093153-08-1 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2093153-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2093153-08-1
Multi CAS
No
Molecular Formula
C35H57N3O18
Molecular Weight
807.800000
Exact Mass
807.363712
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C35H57N3O18/c1-35(2,3)54-34(45)36(10-14-48-18-22-52-26-24-50-20-16-46-12-8-32(43)55-37-28(39)4-5-29(37)40)11-15-49-19-23-53-27-25-51-21-17-47-13-9-33(44)56-38-30(41)6-7-31(38)42/h4-27H2,1-3H3
InChIKey
QJVNBGRZNBFLJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.8
Rotatable bonds
32
H-bond acceptors
18
Molar refractivity
187.95
TPSA
230.74

LogP / Solubility

WLOGP
0.35
MLOGP
0.38
XLogP3
-2.2
Consensus LogP
-0.49
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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