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CAS 2100306-52-1 N-Mal-N-bis(PEG4-acid) molecular structure lightbox
CAS RN: 2100306-52-1

N-Mal-N-bis(PEG4-acid)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2100306-52-1
  • Purity/Analytical Methods: >99.0%
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2100306-52-1 / 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2100306-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2100306-52-1
Multi CAS
No
Molecular Formula
C29H48N2O15
Molecular Weight
664.700000
Exact Mass
664.305469
SMILES
C1=CC(=O)N(C1=O)CCC(=O)N(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C29H48N2O15/c32-25(3-6-31-26(33)1-2-27(31)34)30(7-11-41-15-19-45-23-21-43-17-13-39-9-4-28(35)36)8-12-42-16-20-46-24-22-44-18-14-40-10-5-29(37)38/h1-2H,3-24H2,(H,35,36)(H,37,38)
InChIKey
FBUVDGNGWRGLFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.76
Rotatable bonds
33
H-bond acceptors
13
H-bond donors
2
Molar refractivity
158.11
TPSA
206.13

LogP / Solubility

WLOGP
-0.79
MLOGP
-0.64
XLogP3
-3.3
Consensus LogP
-1.58
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.33

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
4

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