![CAS 1229337-32-9 (1R,2S,5S)-3-((S)-2-(3-(1-(tert-butylsulfonylMethyl)cyclohexyl)ureido)-3,3-diMethylbutanoyl)-6,6-diMethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1229337-32-9.gif)
CAS RN: 1229337-32-9
(1R,2S,5S)-3-((S)-2-(3-(1-(tert-butylsulfonylMethyl)cyclohexyl)ureido)-3,3-diMethylbutanoyl)-6,6-diMethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250710 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1229337-32-9
- Purity/Analytical Methods: >99.0%
1229337-32-9 / (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Basic Information
CAS
1229337-32-9
Multi CAS
No
Molecular Formula
C26H45N3O6S
Molecular Weight
527.700000
Exact Mass
527.302907
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)C(=O)O)C
InChI
InChI=1S/C26H45N3O6S/c1-23(2,3)19(20(30)29-14-16-17(25(16,7)8)18(29)21(31)32)27-22(33)28-26(12-10-9-11-13-26)15-36(34,35)24(4,5)6/h16-19H,9-15H2,1-8H3,(H,31,32)(H2,27,28,33)/t16-,17-,18-,19+/m0/s1
InChIKey
MNCDHDPDNUSTLV-CADBVGFASA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
138.16
TPSA
132.88
LogP / Solubility
WLOGP
3.18
MLOGP
2.84
XLogP3
4.1
Consensus LogP
3.37
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
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)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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