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CAS 2128735-27-1 N-Mal-N-bis(PEG4-NH-Boc) molecular structure lightbox
CAS RN: 2128735-27-1

N-Mal-N-bis(PEG4-NH-Boc)

  • Product code: SSC-101684
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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 2128735-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

2128735-27-1 / tert-butyl N-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

Standard CAS: 2128735-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2128735-27-1
Multi CAS
No
Molecular Formula
C37H66N4O15
Molecular Weight
806.900000
Exact Mass
806.452467
SMILES
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O
InChI
InChI=1S/C37H66N4O15/c1-36(2,3)55-34(45)38-10-15-47-19-23-51-27-29-53-25-21-49-17-13-40(31(42)9-12-41-32(43)7-8-33(41)44)14-18-50-22-26-54-30-28-52-24-20-48-16-11-39-35(46)56-37(4,5)6/h7-8H,9-30H2,1-6H3,(H,38,45)(H,39,46)
InChIKey
VQIBCVFZJBEFLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.81
Rotatable bonds
33
H-bond acceptors
15
H-bond donors
2
Molar refractivity
202.08
TPSA
208.19

LogP / Solubility

WLOGP
1.31
MLOGP
1.23
XLogP3
-0.9
Consensus LogP
0.55
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.71

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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