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CAS 139026-64-5 H-LYS-LYS-PRO-TYR-ILE-LEU-OH molecular structure lightbox
CAS RN: 139026-64-5

H-LYS-LYS-PRO-TYR-ILE-LEU-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250622 1mg / 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS139026-64-5
  • Purity/Analytical Methods: >99.0%
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139026-64-5 / (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Standard CAS: 139026-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139026-64-5
Multi CAS
No
Molecular Formula
C38H64N8O8
Molecular Weight
761.000000
Exact Mass
760.484711
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C38H64N8O8/c1-5-24(4)32(36(51)44-30(38(53)54)21-23(2)3)45-34(49)29(22-25-14-16-26(47)17-15-25)43-35(50)31-13-10-20-46(31)37(52)28(12-7-9-19-40)42-33(48)27(41)11-6-8-18-39/h14-17,23-24,27-32,47H,5-13,18-22,39-41H2,1-4H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)(H,53,54)/t24-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
JDVIBJLNEIKOTF-VDXNIVNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
24
H-bond acceptors
10
H-bond donors
9
Molar refractivity
204.6
TPSA
272.3

LogP / Solubility

WLOGP
0.63
MLOGP
0.62
XLogP3
-2.1
Consensus LogP
-0.28
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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