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CAS 21866-90-0 H-PRO-PRO-PRO-PRO-OH molecular structure lightbox
CAS RN: 21866-90-0

H-PRO-PRO-PRO-PRO-OH

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Batchno.20250816 1g Out of stock Inquiry
  • Product code: starshine_CAS21866-90-0
  • Purity/Analytical Methods: >99.0%
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21866-90-0 / (2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 21866-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21866-90-0
Multi CAS
No
Molecular Formula
C20H30N4O5
Molecular Weight
406.500000
Exact Mass
406.221620
SMILES
C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)O
InChI
InChI=1S/C20H30N4O5/c25-17(13-5-1-9-21-13)22-10-2-6-14(22)18(26)23-11-3-7-15(23)19(27)24-12-4-8-16(24)20(28)29/h13-16,21H,1-12H2,(H,28,29)/t13-,14-,15-,16-/m0/s1
InChIKey
CBNLHHITRUAXOE-VGWMRTNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
102.87
TPSA
110.26

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.15
XLogP3
-2.2
Consensus LogP
-0.85
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-5.34

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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