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CAS 2100306-58-7 DBCO-PEG4-NHS ester molecular structure lightbox
CAS RN: 2100306-58-7

DBCO-PEG4-NHS ester

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250427 100mg Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260514 100mg In stock Shanghai Inquiry
Batchno.20260130 10mg In stock Shanghai Inquiry
Batchno.20250517 250mg In stock Shanghai Inquiry
Batchno.20250130 25mg In stock Shanghai Inquiry
Batchno.20260114 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2100306-58-7
  • Purity/Analytical Methods: >99.0%
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2100306-58-7 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2100306-58-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2100306-58-7
Multi CAS
No
Molecular Formula
C34H39N3O10
Molecular Weight
649.700000
Exact Mass
649.263544
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C34H39N3O10/c38-30(35-16-13-31(39)36-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)36)14-17-43-19-21-45-23-24-46-22-20-44-18-15-34(42)47-37-32(40)11-12-33(37)41/h1-8H,11-25H2,(H,35,38)
InChIKey
ZVWIDTHUTOSOEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
19
H-bond acceptors
10
H-bond donors
1
Molar refractivity
167.37
TPSA
150.01

LogP / Solubility

WLOGP
1.89
MLOGP
1.72
XLogP3
0.4
Consensus LogP
1.34
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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
No
Log Kp (skin permeation)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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