![CAS 230961-08-7 N1-[(1S)-2,2-Dimethyl-1-[[[(1R)-1-phenylethyl]amino]carbonyl]propyl]-N4-hydroxy-2-[3-(2-methyl[1,1′-biphenyl]-4-yl)propyl]-butanediamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/230961-08-7.gif)
CAS RN: 230961-08-7
N1-[(1S)-2,2-Dimethyl-1-[[[(1R)-1-phenylethyl]amino]carbonyl]propyl]-N4-hydroxy-2-[3-(2-methyl[1,1′-biphenyl]-4-yl)propyl]-butanediamine
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.20251106 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS230961-08-7
- Purity/Analytical Methods: >99.0%
230961-08-7 / (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
Basic Information
CAS
230961-08-7
Multi CAS
No
Molecular Formula
C34H43N3O4
Molecular Weight
557.700000
Exact Mass
557.325357
SMILES
CC1=C(C=CC(=C1)CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C34H43N3O4/c1-23-21-25(19-20-29(23)27-16-10-7-11-17-27)13-12-18-28(22-30(38)37-41)32(39)36-31(34(3,4)5)33(40)35-24(2)26-14-8-6-9-15-26/h6-11,14-17,19-21,24,28,31,41H,12-13,18,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)/t24-,28-,31-/m1/s1
InChIKey
JJHRUUKMPWUYIB-HVOSOHGQSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
161.97
TPSA
107.53
LogP / Solubility
WLOGP
5.9
MLOGP
5.24
XLogP3
6.1
Consensus LogP
5.75
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.63
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)
-1.93
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
5.5
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