CAS RN: 85541-78-2
PYR-GLU-PRO-NH2
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS85541-78-2
- Purity/Analytical Methods: >99.0%
85541-78-2 / (4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
Basic Information
CAS
85541-78-2
Multi CAS
Yes
Molecular Formula
C15H22N4O6
Molecular Weight
354.360000
Exact Mass
354.153934
InChI
InChI=1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9-,10-/m0/s1
InChIKey
HYZBGWLLSXSYLX-GUBZILKMSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
4
Molar refractivity
83.89
TPSA
158.9
LogP / Solubility
WLOGP
-1.91
MLOGP
-1.66
XLogP3
-2.7
Consensus LogP
-2.09
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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