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CAS 1276124-00-5 Endomorphin 2 TFA molecular structure lightbox
CAS RN: 1276124-00-5

Endomorphin 2 TFA

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250704 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251216 5mg / 10mg / 50mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1276124-00-5
  • Purity/Analytical Methods: >99.0%
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1276124-00-5 / (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

Standard CAS: 1276124-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1276124-00-5
Multi CAS
No
Molecular Formula
C34H38F3N5O7
Molecular Weight
685.700000
Exact Mass
685.272333
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C32H37N5O5.C2HF3O2/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41);(H,6,7)/t25-,26-,27-,28-;/m0./s1
InChIKey
ONJAQAAWBPIPNC-ZLYCMTQRSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
6
Molar refractivity
171.56
TPSA
205.15

LogP / Solubility

WLOGP
1.83
MLOGP
1.67
XLogP3
1.83
Consensus LogP
1.78
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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