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CAS 2055048-42-3 Dde Biotin-PEG4-Picolyl Azide molecular structure lightbox
CAS RN: 2055048-42-3

Dde Biotin-PEG4-Picolyl Azide

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5 package records4 with current stock1 grade group
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Batchno.20250409 100mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS2055048-42-3
  • Purity/Analytical Methods: >99.0%
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2055048-42-3 / 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-[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Standard CAS: 2055048-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055048-42-3
Multi CAS
No
Molecular Formula
C38H57N9O9S
Molecular Weight
816.000000
Exact Mass
815.399996
SMILES
CC1(CC(=C(C(=O)C1)C(=NCCC(=O)NC2=CN=C(C=C2)CN=[N+]=[N-])CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)O)C
InChI
InChI=1S/C38H57N9O9S/c1-38(2)21-30(48)35(31(49)22-38)28(40-11-9-34(51)44-27-8-7-26(42-23-27)24-43-47-39)10-13-53-15-17-55-19-20-56-18-16-54-14-12-41-33(50)6-4-3-5-32-36-29(25-57-32)45-37(52)46-36/h7-8,23,29,32,36,48H,3-6,9-22,24-25H2,1-2H3,(H,41,50)(H,44,51)(H2,45,46,52)/t29-,32-,36-/m0/s1
InChIKey
DCSHIGVYFAFOCE-RHLYCORQSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
27
H-bond acceptors
13
H-bond donors
5
Molar refractivity
215.17
TPSA
247.56

LogP / Solubility

WLOGP
4.16
MLOGP
3.74
XLogP3
0.9
Consensus LogP
2.93
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.66
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
Yes
Log Kp (skin permeation)
-4.74

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
6

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