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CAS 1192802-98-4 UV Cleavable Biotin-PEG2-Azide molecular structure lightbox
CAS RN: 1192802-98-4

UV Cleavable Biotin-PEG2-Azide

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Batchno.20260109 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1192802-98-4
  • Purity/Analytical Methods: >99.0%
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1192802-98-4 / [1-[3-[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]ethylamino]-2-oxoethoxy]phenyl]-2-oxo-2-phenylethyl] 6-azidohexanoate

UV Cleavable Biotin-PEG2-Azide | [1-[3-[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]ethylamino]-2-oxoethoxy]phenyl]-2-oxo-2-phenylethyl] 6-azidohexanoate | UVCleavableBiotin-PEG2-Azide

Standard CAS: 1192802-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1192802-98-4
Multi CAS
Yes
Molecular Formula
C38H51N7O9S
Molecular Weight
781.900000
Exact Mass
781.346897
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCNC(=O)COC3=CC=CC(=C3)C(C(=O)C4=CC=CC=C4)OC(=O)CCCCCN=[N+]=[N-])NC(=O)N2
InChI
InChI=1S/C38H51N7O9S/c39-45-42-17-8-2-5-16-34(48)54-37(36(49)27-10-3-1-4-11-27)28-12-9-13-29(24-28)53-25-33(47)41-19-21-52-23-22-51-20-18-40-32(46)15-7-6-14-31-35-30(26-55-31)43-38(50)44-35/h1,3-4,9-13,24,30-31,35,37H,2,5-8,14-23,25-26H2,(H,40,46)(H,41,47)(H2,43,44,50)/t30-,31-,35-,37?/m0/s1
InChIKey
JHYKDGNZEADRIH-ZPIGJYFOSA-N
Synonyms
UV Cleavable Biotin-PEG2-Azide [1-[3-[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]ethylamino]-2-oxoethoxy]phenyl]-2-oxo-2-phenylethyl] 6-azidohexanoate UVCleavableBiotin-PEG2-Azide orb2279224 1-{3-[({2-[2-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethoxy)ethoxy]ethyl}carbamoyl)methoxy]phenyl}-2-oxo-2-phenylethyl 6-azidohexanoate

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
27
H-bond acceptors
11
H-bond donors
4
Molar refractivity
205.64
TPSA
219.15

LogP / Solubility

WLOGP
4.39
MLOGP
3.94
XLogP3
4
Consensus LogP
4.11
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.63
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)
-4.37

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
6.5

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