CAS RN: 141801-26-5
ENDOMORPHIN-2
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: starshine_CAS141801-26-5
- Purity/Analytical Methods: >99.0%
141801-26-5 / (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
Basic Information
CAS
141801-26-5
Multi CAS
No
Molecular Formula
C32H37N5O5
Molecular Weight
571.700000
Exact Mass
571.279469
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
InChI
InChI=1S/C32H37N5O5/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/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1
InChIKey
XIJHWXXXIMEHKW-LJWNLINESA-N
Physical Properties
Melting Point
130 - 131 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
5
Molar refractivity
157.87
TPSA
167.85
LogP / Solubility
WLOGP
1.19
MLOGP
1.09
XLogP3
2.3
Consensus LogP
1.53
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
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)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
Customers Also Viewed
-
ACETANILIDE-D6
- CAS RN: 141801-46-9
- Product Code: starshine_CAS141801-46-9
- Purity/Analytical method: >99.0%
-
-
2-(3-bromothiophen-2-yl)ethanol
- CAS RN: 141811-49-6
- Product Code: starshine_CAS141811-49-6
- Purity/Analytical method: >99.0%
-
-
ALPHA-L-ERYTHRO-PENTOFURANOSYL CHLORIDE-2-DEOXY-BIS(4-METHYL BENZOATE)
- CAS RN: 141846-57-3
- Product Code: starshine_CAS141846-57-3
- Purity/Analytical method: >99.0%
-
6-(BROMOMETHYL)-2-METHYLQUINOLINE
- CAS RN: 141848-60-4
- Product Code: starshine_CAS141848-60-4
- Purity/Analytical method: >99.0%
