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CAS 2353409-80-8 Gly-Gly-Gly-PEG4-DBCO molecular structure lightbox
CAS RN: 2353409-80-8

Gly-Gly-Gly-PEG4-DBCO

  • Product code: SSC-114062
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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 2353409-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Shanghai Inquiry

2353409-80-8 / N-[2-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide

Standard CAS: 2353409-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-80-8
Multi CAS
No
Molecular Formula
C35H46N6O9
Molecular Weight
694.800000
Exact Mass
694.332627
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CN
InChI
InChI=1S/C35H46N6O9/c36-23-32(43)39-25-34(45)40-24-33(44)38-14-16-48-18-20-50-22-21-49-19-17-47-15-13-37-31(42)11-12-35(46)41-26-29-7-2-1-5-27(29)9-10-28-6-3-4-8-30(28)41/h1-8H,11-26,36H2,(H,37,42)(H,38,44)(H,39,43)(H,40,45)
InChIKey
IQIPCHLKYRUJEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
23
H-bond acceptors
10
H-bond donors
5
Molar refractivity
183.66
TPSA
199.65

LogP / Solubility

WLOGP
-0.8
MLOGP
-0.64
XLogP3
-1.4
Consensus LogP
-0.95
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.52

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

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