![CAS 1006592-45-5 (3aS,4S,6aR)-Hexahydro-2-oxo-N-(15-oxo-3,6,9,12-tetraoxa-16-azanonadec-18-yn-1-yl)-1H-thieno[3,4-d]imidazole-4-pentanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1006592-45-5.gif)
CAS RN: 1006592-45-5
(3aS,4S,6aR)-Hexahydro-2-oxo-N-(15-oxo-3,6,9,12-tetraoxa-16-azanonadec-18-yn-1-yl)-1H-thieno[3,4-d]imidazole-4-pentanamide
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1006592-45-5
- Purity/Analytical Methods: >99.0%
1006592-45-5 / 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-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
MFCD16621136 | C24H40N4O7S | Biotin-PEG(4)-Alkyne
Basic Information
CAS
1006592-45-5
Multi CAS
Yes
Molecular Formula
C24H40N4O7S
Molecular Weight
528.700000
Exact Mass
528.261771
SMILES
C#CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C24H40N4O7S/c1-2-8-25-22(30)7-10-32-12-14-34-16-17-35-15-13-33-11-9-26-21(29)6-4-3-5-20-23-19(18-36-20)27-24(31)28-23/h1,19-20,23H,3-18H2,(H,25,30)(H,26,29)(H2,27,28,31)/t19-,20-,23-/m0/s1
InChIKey
YJLJWRIKUZDUPV-JTAQYXEDSA-N
Synonyms
MFCD16621136
C24H40N4O7S
Biotin-PEG(4)-Alkyne
Biotin-PE4-Amide propargyl
SCHEMBL10191036
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.79
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
4
Molar refractivity
136.7
TPSA
136.25
LogP / Solubility
WLOGP
0.03
MLOGP
0.07
XLogP3
-1.1
Consensus LogP
-0.33
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
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)
-5.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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