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CAS 926276-18-8 (1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Amino-2-cyclohexylacetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 926276-18-8

(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Amino-2-cyclohexylacetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester

  • Product code: SSC-206444
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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: 0.1g
  • Available purity: ＞97%
  • 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 926276-18-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry

926276-18-8 / tert-butyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

Standard CAS: 926276-18-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
926276-18-8
Multi CAS
Yes
Molecular Formula
C26H45N3O4
Molecular Weight
463.700000
Exact Mass
463.341007
InChI
InChI=1S/C26H45N3O4/c1-25(2,3)21(28-22(30)19(27)16-11-8-7-9-12-16)23(31)29-15-17-13-10-14-18(17)20(29)24(32)33-26(4,5)6/h16-21H,7-15,27H2,1-6H3,(H,28,30)
InChIKey
LLEPKFITUHEOIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
128.11
TPSA
101.73

LogP / Solubility

WLOGP
3.39
MLOGP
3.02
XLogP3
4.6
Consensus LogP
3.67
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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