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CAS 2112731-48-1 N-(Biotin-peg4)-n-bis(peg4-acid) molecular structure lightbox
CAS RN: 2112731-48-1

N-(Biotin-peg4)-n-bis(peg4-acid)

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Batchno.20250209 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2112731-48-1
  • Purity/Analytical Methods: >99.0%
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2112731-48-1 / 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2112731-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112731-48-1
Multi CAS
No
Molecular Formula
C42H78N4O18S
Molecular Weight
959.200000
Exact Mass
958.503183
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C42H78N4O18S/c47-38(4-2-1-3-37-41-36(35-65-37)44-42(52)45-41)43-7-13-55-19-25-61-31-34-64-28-22-58-16-10-46(8-14-56-20-26-62-32-29-59-23-17-53-11-5-39(48)49)9-15-57-21-27-63-33-30-60-24-18-54-12-6-40(50)51/h36-37,41H,1-35H2,(H,43,47)(H,48,49)(H,50,51)(H2,44,45,52)/t36-,37-,41-/m0/s1
InChIKey
JCZOMFDURQUNGJ-VJZJJTPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.9
Rotatable bonds
50
H-bond acceptors
18
H-bond donors
5
Molar refractivity
237.74
TPSA
258.83

LogP / Solubility

WLOGP
0.28
MLOGP
0.34
XLogP3
-4.9
Consensus LogP
-1.43
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.37

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
5.5

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