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CAS 1217717-09-3 (3aS,4S,6aR)-N-(16-Amino-2-oxo-7,10,13-trioxa-3-azahexadec-1-yl)hexahydro-N-methyl-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide molecular structure lightbox
CAS RN: 1217717-09-3

(3aS,4S,6aR)-N-(16-Amino-2-oxo-7,10,13-trioxa-3-azahexadec-1-yl)hexahydro-N-methyl-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1217717-09-3
  • Purity/Analytical Methods: >99.0%
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1217717-09-3 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[2-[2-(3-amino-1,1,2,2-tetradeuteriopropoxy)ethoxy]ethoxy]-2,2,3,3-tetradeuteriopropyl]amino]-2-oxoethyl]-N-methylpentanamide

Standard CAS: 1217717-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217717-09-3
Multi CAS
No
Molecular Formula
C23H43N5O6S
Molecular Weight
525.700000
Exact Mass
525.343619
SMILES
[2H]C([2H])(CN)C([2H])([2H])OCCOCCOC([2H])([2H])C([2H])([2H])CNC(=O)CN(C)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C23H43N5O6S/c1-28(21(30)7-3-2-6-19-22-18(17-35-19)26-23(31)27-22)16-20(29)25-9-5-11-33-13-15-34-14-12-32-10-4-8-24/h18-19,22H,2-17,24H2,1H3,(H,25,29)(H2,26,27,31)/t18-,19-,22-/m0/s1/i4D2,5D2,10D2,11D2
InChIKey
OCPLNHULTOXKFM-WABRHZOJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
4
Molar refractivity
135.35
TPSA
144.25

LogP / Solubility

WLOGP
0.08
MLOGP
0.1
XLogP3
-1.1
Consensus LogP
-0.31
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.49
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)
-5.82

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
4

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