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CAS 2182601-68-7 DBCO-PEG4-DBCO molecular structure lightbox
CAS RN: 2182601-68-7

DBCO-PEG4-DBCO

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260517 100mg In stock Shanghai Inquiry
Batchno.20260218 1g Out of stock Inquiry
Batchno.20250226 250mg In stock Shanghai Inquiry
Batchno.20260327 25mg In stock Shanghai Inquiry
Batchno.20260329 50mg In stock Shanghai Inquiry
  • Product code: SSC-105229
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2182601-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

2182601-68-7 / N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-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]propanamide

Standard CAS: 2182601-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2182601-68-7
Multi CAS
No
Molecular Formula
C48H50N4O8
Molecular Weight
810.900000
Exact Mass
810.362865
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C48H50N4O8/c53-45(49-25-21-47(55)51-35-41-13-3-1-9-37(41)17-19-39-11-5-7-15-43(39)51)23-27-57-29-31-59-33-34-60-32-30-58-28-24-46(54)50-26-22-48(56)52-36-42-14-4-2-10-38(42)18-20-40-12-6-8-16-44(40)52/h1-16H,21-36H2,(H,49,53)(H,50,54)
InChIKey
YCDMQCKYINAWGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
2
Molar refractivity
227.87
TPSA
135.74

LogP / Solubility

WLOGP
4.74
MLOGP
4.24
XLogP3
3.3
Consensus LogP
4.09
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-9.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.3

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
5.5

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