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CAS 2353409-60-4 N-Desthiobiotin-N-bis(PEG4-t-butyl ester) molecular structure lightbox
CAS RN: 2353409-60-4

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2353409-60-4
  • Purity/Analytical Methods: >99.0%
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2353409-60-4 / tert-butyl 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyl-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2353409-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-60-4
Multi CAS
No
Molecular Formula
C40H75N3O14
Molecular Weight
822.000000
Exact Mass
821.524904
SMILES
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)N(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChI
InChI=1S/C40H75N3O14/c1-33-34(42-38(47)41-33)11-9-8-10-12-35(44)43(15-19-50-23-27-54-31-29-52-25-21-48-17-13-36(45)56-39(2,3)4)16-20-51-24-28-55-32-30-53-26-22-49-18-14-37(46)57-40(5,6)7/h33-34H,8-32H2,1-7H3,(H2,41,42,47)/t33-,34+/m0/s1
InChIKey
PUELEIRDQBMWBK-SZAHLOSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.9
Rotatable bonds
36
H-bond acceptors
14
H-bond donors
2
Molar refractivity
212.06
TPSA
187.88

LogP / Solubility

WLOGP
3.43
MLOGP
3.09
XLogP3
1.1
Consensus LogP
2.54
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.3

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

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