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CAS 2055047-18-0 Azido-PEG3-Val-Cit-PAB-PNP molecular structure lightbox
CAS RN: 2055047-18-0

Azido-PEG3-Val-Cit-PAB-PNP

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250115 100mg In stock Shanghai Inquiry
Batchno.20250131 250mg Out of stock Inquiry
Batchno.20250316 25mg In stock Shanghai Inquiry
Batchno.20250617 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2055047-18-0
  • Purity/Analytical Methods: >99.0%
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2055047-18-0 / [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

Standard CAS: 2055047-18-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055047-18-0
Multi CAS
No
Molecular Formula
C34H47N9O12
Molecular Weight
773.800000
Exact Mass
773.334418
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C34H47N9O12/c1-23(2)30(41-29(44)13-16-51-18-20-53-21-19-52-17-15-38-42-36)32(46)40-28(4-3-14-37-33(35)47)31(45)39-25-7-5-24(6-8-25)22-54-34(48)55-27-11-9-26(10-12-27)43(49)50/h5-12,23,28,30H,3-4,13-22H2,1-2H3,(H,39,45)(H,40,46)(H,41,44)(H3,35,37,47)/t28-,30-/m0/s1
InChIKey
HLBCDJANEWKOSX-JDXGNMNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
26
H-bond acceptors
13
H-bond donors
5
Molar refractivity
195.59
TPSA
297.54

LogP / Solubility

WLOGP
3.07
MLOGP
2.77
XLogP3
2.5
Consensus LogP
2.78
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.26

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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