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CAS 1926163-61-2 Z-Val-Asp(OMe)-Val-Ala-DL-Asp(OMe)-fluoromethylketone molecular structure lightbox
CAS RN: 1926163-61-2

Z-Val-Asp(OMe)-Val-Ala-DL-Asp(OMe)-fluoromethylketone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260622 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1926163-61-2
  • Purity/Analytical Methods: >99.0%
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1926163-61-2 / methyl 5-fluoro-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-methoxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxopentanoate

Standard CAS: 1926163-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1926163-61-2
Multi CAS
No
Molecular Formula
C32H46FN5O11
Molecular Weight
695.700000
Exact Mass
695.317785
SMILES
C[C@@H](C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C32H46FN5O11/c1-17(2)26(30(44)34-19(5)28(42)35-21(23(39)15-33)13-24(40)47-6)37-29(43)22(14-25(41)48-7)36-31(45)27(18(3)4)38-32(46)49-16-20-11-9-8-10-12-20/h8-12,17-19,21-22,26-27H,13-16H2,1-7H3,(H,34,44)(H,35,42)(H,36,45)(H,37,43)(H,38,46)/t19-,21?,22-,26-,27-/m0/s1
InChIKey
ANTIWMNLIROOQF-CNKNRCHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
5
Molar refractivity
170.87
TPSA
224.4

LogP / Solubility

WLOGP
0.22
MLOGP
0.25
XLogP3
1.8
Consensus LogP
0.76
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.81

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
6.5

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