![CAS 1893415-79-6 Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-3-piperidinecarboxylate (2:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1893415-79-6.gif)
CAS RN: 1893415-79-6
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-3-piperidinecarboxylate (2:1)
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.20250107 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1893415-79-6
- Purity/Analytical Methods: >99.0%
1893415-79-6 / bis((2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid);ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate
Basic Information
CAS
1893415-79-6
Multi CAS
No
Molecular Formula
C59H64N2O18
Molecular Weight
1089.100000
Exact Mass
1088.415413
SMILES
CCOC(=O)[C@H]1CCCN[C@H]1C2=CC=C(C=C2)NC3CCCC3.CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
InChI
InChI=1S/2C20H18O8.C19H28N2O2/c2*1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-2-23-19(22)17-8-5-13-20-18(17)14-9-11-16(12-10-14)21-15-6-3-4-7-15/h2*3-10,15-16H,1-2H3,(H,21,22)(H,23,24);9-12,15,17-18,20-21H,2-8,13H2,1H3/t2*15-,16-;17-,18-/m110/s1
InChIKey
MVWKEZHUNDKBLC-TYHQMYQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
79
Aromatic heavy atom count
30
Fraction Csp3
0.34
Rotatable bonds
19
H-bond acceptors
16
H-bond donors
6
Molar refractivity
284.49
TPSA
304.76
LogP / Solubility
WLOGP
8.09
MLOGP
7.23
XLogP3
8.09
Consensus LogP
7.8
Log S (ESOL)
-10.72
Class (ESOL)
Insoluble
Log S (Ali)
-14.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.74
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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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