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CAS 2128735-22-6 N-Mal-N-bis(PEG4-amine) TFA salt molecular structure lightbox
CAS RN: 2128735-22-6

N-Mal-N-bis(PEG4-amine) TFA salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2128735-22-6
  • Purity/Analytical Methods: >99.0%
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2128735-22-6 / N,N-bis[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

Standard CAS: 2128735-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2128735-22-6
Multi CAS
No
Molecular Formula
C27H50N4O11
Molecular Weight
606.700000
Exact Mass
606.347608
SMILES
C1=CC(=O)N(C1=O)CCC(=O)N(CCOCCOCCOCCOCCN)CCOCCOCCOCCOCCN
InChI
InChI=1S/C27H50N4O11/c28-4-9-35-13-17-39-21-23-41-19-15-37-11-7-30(25(32)3-6-31-26(33)1-2-27(31)34)8-12-38-16-20-42-24-22-40-18-14-36-10-5-29/h1-2H,3-24,28-29H2
InChIKey
BDXSPBURFXDTTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.81
Rotatable bonds
31
H-bond acceptors
13
H-bond donors
2
Molar refractivity
151.72
TPSA
183.57

LogP / Solubility

WLOGP
-1.82
MLOGP
-1.55
XLogP3
-4.1
Consensus LogP
-2.49
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.81
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)
-7.71

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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