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CAS 2112730-79-5 N-(Biotin-PEG4)-N-bis(PEG4-t-butyl ester) molecular structure lightbox
CAS RN: 2112730-79-5

N-(Biotin-PEG4)-N-bis(PEG4-t-butyl ester)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2112730-79-5
  • Purity/Analytical Methods: >99.0%
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2112730-79-5 / tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2112730-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112730-79-5
Multi CAS
No
Molecular Formula
C50H94N4O18S
Molecular Weight
1071.400000
Exact Mass
1070.628383
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C50H94N4O18S/c1-49(2,3)71-45(56)11-17-59-23-29-65-35-38-68-32-26-62-20-14-54(15-21-63-27-33-69-39-36-66-30-24-60-18-12-46(57)72-50(4,5)6)16-22-64-28-34-70-40-37-67-31-25-61-19-13-51-44(55)10-8-7-9-43-47-42(41-73-43)52-48(58)53-47/h42-43,47H,7-41H2,1-6H3,(H,51,55)(H2,52,53,58)/t42-,43-,47-/m0/s1
InChIKey
QEABYHYXLPQXGZ-DPPJWZTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.92
Rotatable bonds
50
H-bond acceptors
20
H-bond donors
3
Molar refractivity
274.16
TPSA
236.83

LogP / Solubility

WLOGP
2.79
MLOGP
2.56
Consensus LogP
1.78
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.94
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.27

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
5.5

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