CAS RN: 210344-97-1
MVPQJUFFTWWKBT-LBDWYMBGSA-N
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.20250215 | 1mg / 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS210344-97-1
- Purity/Analytical Methods: >99.0%
210344-97-1 / methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxopentanoate
Basic Information
CAS
210344-97-1
Multi CAS
No
Molecular Formula
C31H39FN4O9
Molecular Weight
630.700000
Exact Mass
630.270107
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)/t19-,23-,24-,27-/m0/s1
InChIKey
MVPQJUFFTWWKBT-LBDWYMBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
5
Molar refractivity
159.28
TPSA
189.23
LogP / Solubility
WLOGP
1.46
MLOGP
1.34
XLogP3
1.9
Consensus LogP
1.57
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.89
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
No
Log Kp (skin permeation)
-5.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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