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CAS 1268524-65-7 Butanoic acid, 4-[[3-(4-chlorobenzoyl)-4,5-diMethyl-2-thienyl]aMino]-3-[[(9H-fluoren-9-ylMethoxy)carbonyl]aMino]-4-oxo-, 1,1-diMethylethyl ester, (3S)- molecular structure lightbox
CAS RN: 1268524-65-7

Butanoic acid, 4-[[3-(4-chlorobenzoyl)-4,5-diMethyl-2-thienyl]aMino]-3-[[(9H-fluoren-9-ylMethoxy)carbonyl]aMino]-4-oxo-, 1,1-diMethylethyl ester, (3S)-

  • Product code: SSC-034119
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1268524-65-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1268524-65-7 / tert-butyl (3S)-4-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

Standard CAS: 1268524-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268524-65-7
Multi CAS
No
Molecular Formula
C36H35ClN2O6S
Molecular Weight
659.200000
Exact Mass
658.190436
SMILES
CC1=C(SC(=C1C(=O)C2=CC=C(C=C2)Cl)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C
InChI
InChI=1S/C36H35ClN2O6S/c1-20-21(2)46-34(31(20)32(41)22-14-16-23(37)17-15-22)39-33(42)29(18-30(40)45-36(3,4)5)38-35(43)44-19-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-17,28-29H,18-19H2,1-5H3,(H,38,43)(H,39,42)
InChIKey
SIWIRSIBDRMDFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
23
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
179.76
TPSA
110.8

LogP / Solubility

WLOGP
7.83
MLOGP
6.94
XLogP3
8.1
Consensus LogP
7.62
Log S (ESOL)
-8.63
Class (ESOL)
Insoluble
Log S (Ali)
-10.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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