[email protected]
CAS 2353409-85-3 Diketone-PEG4-Biotin molecular structure lightbox
CAS RN: 2353409-85-3

Diketone-PEG4-Biotin

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2353409-85-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2353409-85-3 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Standard CAS: 2353409-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-85-3
Multi CAS
No
Molecular Formula
C33H50N4O9S
Molecular Weight
678.800000
Exact Mass
678.329850
SMILES
CC(=O)CC(=O)CCC1=CC=C(C=C1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C33H50N4O9S/c1-24(38)22-27(39)11-8-25-6-9-26(10-7-25)35-31(41)12-14-43-16-18-45-20-21-46-19-17-44-15-13-34-30(40)5-3-2-4-29-32-28(23-47-29)36-33(42)37-32/h6-7,9-10,28-29,32H,2-5,8,11-23H2,1H3,(H,34,40)(H,35,41)(H2,36,37,42)/t28-,29-,32-/m0/s1
InChIKey
CJUCDLZQRUQWCG-OLWNVYNHSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
26
H-bond acceptors
10
H-bond donors
4
Molar refractivity
178.56
TPSA
170.39

LogP / Solubility

WLOGP
2.4
MLOGP
2.17
XLogP3
0.1
Consensus LogP
1.56
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.15

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
5.5

Customers Also Viewed

Get In Touch

Contact Us