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CAS 2055024-65-0 Azido-PEG3-Val-Cit-PAB-OH molecular structure lightbox
CAS RN: 2055024-65-0

Azido-PEG3-Val-Cit-PAB-OH

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6 package records5 with current stock2 grade groups
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Batchno.20251210 100mg In stock Inquiry
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  • Product code: starshine_CAS2055024-65-0
  • Purity/Analytical Methods: >99.0%
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2055024-65-0 / (2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

Standard CAS: 2055024-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055024-65-0
Multi CAS
No
Molecular Formula
C27H44N8O8
Molecular Weight
608.700000
Exact Mass
608.328210
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C27H44N8O8/c1-19(2)24(34-23(37)9-12-41-14-16-43-17-15-42-13-11-31-35-29)26(39)33-22(4-3-10-30-27(28)40)25(38)32-21-7-5-20(18-36)6-8-21/h5-8,19,22,24,36H,3-4,9-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)(H3,28,30,40)/t22-,24-/m0/s1
InChIKey
UNBTYONTPDVRKD-UPVQGACJSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
23
H-bond acceptors
9
H-bond donors
6
Molar refractivity
157.6
TPSA
239.1

LogP / Solubility

WLOGP
0.94
MLOGP
0.88
XLogP3
0.2
Consensus LogP
0.67
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.16
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)
-5.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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