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CAS 1997302-16-5 tert-butyl ((S)-1-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate molecular structure lightbox
CAS RN: 1997302-16-5

tert-butyl ((S)-1-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: SSC-094005
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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, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 1997302-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Shenzhen Inquiry
25g >95% 0 Out of Stock Beijing Inquiry

1997302-16-5 / tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Standard CAS: 1997302-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1997302-16-5
Multi CAS
No
Molecular Formula
C28H40N4O5S
Molecular Weight
544.700000
Exact Mass
544.271942
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C28H40N4O5S/c1-16(18-9-11-19(12-10-18)22-17(2)29-15-38-22)30-24(34)21-13-20(33)14-32(21)25(35)23(27(3,4)5)31-26(36)37-28(6,7)8/h9-12,15-16,20-21,23,33H,13-14H2,1-8H3,(H,30,34)(H,31,36)/t16-,20+,21-,23+/m0/s1
InChIKey
KSJZUBOFCXMSQT-ZERUQHPESA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
147.58
TPSA
120.86

LogP / Solubility

WLOGP
4.2
MLOGP
3.73
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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