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CAS 1263044-56-9 (2,5-Dioxopyrrolidin-1-yl) 3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoate molecular structure lightbox
CAS RN: 1263044-56-9

(2,5-Dioxopyrrolidin-1-yl) 3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoate

  • Product code: SSC-033281
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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: 0.25g
  • 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 1263044-56-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1263044-56-9 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoate

Standard CAS: 1263044-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263044-56-9
Multi CAS
No
Molecular Formula
C21H29N3O9
Molecular Weight
467.500000
Exact Mass
467.190380
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O
InChI
InChI=1S/C21H29N3O9/c25-16(4-2-1-3-11-23-17(26)5-6-18(23)27)22-10-13-32-15-14-31-12-9-21(30)33-24-19(28)7-8-20(24)29/h5-6H,1-4,7-15H2,(H,22,25)
InChIKey
RKGUGSULMVQEIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.62
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
1
Molar refractivity
110.77
TPSA
148.62

LogP / Solubility

WLOGP
-0.38
MLOGP
-0.3
XLogP3
-1.6
Consensus LogP
-0.76
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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