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CAS 171964-73-1 N-(4-METHOXYBENZOYL)-L-VALYL]-N-[(1S)-3,3,3-TR IFLUOR-1-ISOPROPYL2-OXOPROPYL]-L-PROLINAMIDE molecular structure lightbox
CAS RN: 171964-73-1

N-(4-METHOXYBENZOYL)-L-VALYL]-N-[(1S)-3,3,3-TR IFLUOR-1-ISOPROPYL2-OXOPROPYL]-L-PROLINAMIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250925 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS171964-73-1
  • Purity/Analytical Methods: >99.0%
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171964-73-1 / (2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

Standard CAS: 171964-73-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171964-73-1
Multi CAS
No
Molecular Formula
C24H32F3N3O5
Molecular Weight
499.500000
Exact Mass
499.229406
SMILES
CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C24H32F3N3O5/c1-13(2)18(20(31)24(25,26)27)28-22(33)17-7-6-12-30(17)23(34)19(14(3)4)29-21(32)15-8-10-16(35-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H,28,33)(H,29,32)/t17-,18-,19-/m0/s1
InChIKey
PNILZVBINXNWHW-FHWLQOOXSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
121.65
TPSA
104.81

LogP / Solubility

WLOGP
2.71
MLOGP
2.42
XLogP3
4.2
Consensus LogP
3.11
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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