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CAS 2172819-75-7 rac-8-(((R)-1-((2R,4S)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-8-oxooctanoic acid molecular structure lightbox
CAS RN: 2172819-75-7

rac-8-(((R)-1-((2R,4S)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-8-oxooctanoic acid

Product Availability

Choose a grade to view its available package options.

5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260616 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20260626 100mg / 250mg Out of stock 5-7 business days Inquiry
Batchno.20250420 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250426 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251206 50mg In stock Shanghai Inquiry
  • Product code: SSC-104778
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2172819-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g -- 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

2172819-75-7 / 8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid

Standard CAS: 2172819-75-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2172819-75-7
Multi CAS
No
Molecular Formula
C30H42N4O6S
Molecular Weight
586.700000
Exact Mass
586.282506
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCC(=O)O)O
InChI
InChI=1S/C30H42N4O6S/c1-19-26(41-18-32-19)21-13-11-20(12-14-21)16-31-28(39)23-15-22(35)17-34(23)29(40)27(30(2,3)4)33-24(36)9-7-5-6-8-10-25(37)38/h11-14,18,22-23,27,35H,5-10,15-17H2,1-4H3,(H,31,39)(H,33,36)(H,37,38)/t22-,23+,27-/m1/s1
InChIKey
DCNOFAZZHMWMEI-QSEAXJEQSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
4
Molar refractivity
156.98
TPSA
148.93

LogP / Solubility

WLOGP
3.65
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
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)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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