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CAS 2353409-72-8 N-(DBCO-PEG4)-N-Biotin-PEG4-NHS molecular structure lightbox
CAS RN: 2353409-72-8

N-(DBCO-PEG4)-N-Biotin-PEG4-NHS

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6 package records4 with current stock2 grade groups
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Batchno.20250511 100mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS2353409-72-8
  • Purity/Analytical Methods: >99.0%
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2353409-72-8 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2353409-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-72-8
Multi CAS
No
Molecular Formula
C54H74N6O16S
Molecular Weight
1095.300000
Exact Mass
1094.488201
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChI
InChI=1S/C54H74N6O16S/c61-47(15-16-49(63)59-39-43-9-2-1-7-41(43)13-14-42-8-3-4-10-45(42)59)55-20-24-69-28-32-73-36-38-75-34-30-71-26-22-58(48(62)12-6-5-11-46-53-44(40-77-46)56-54(67)57-53)21-25-70-29-33-74-37-35-72-31-27-68-23-19-52(66)76-60-50(64)17-18-51(60)65/h1-4,7-10,44,46,53H,5-6,11-12,15-40H2,(H,55,61)(H2,56,57,67)/t44-,46-,53-/m0/s1
InChIKey
WGXIBGJQQHWGKY-XVESOEPISA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
39
H-bond acceptors
17
H-bond donors
3
Molar refractivity
281.18
TPSA
248.37

LogP / Solubility

WLOGP
2.51
MLOGP
2.32
XLogP3
-0.1
Consensus LogP
1.58
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.55
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)
-7.62

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
7

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