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CAS 568565-11-7 H-GLN-ARG-PRO-ARG-LEU-SER-HIS-LYS-GLY-PRO-MET-PRO-ALA-OH molecular structure lightbox
CAS RN: 568565-11-7

H-GLN-ARG-PRO-ARG-LEU-SER-HIS-LYS-GLY-PRO-MET-PRO-ALA-OH

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  • Product code: starshine_CAS568565-11-7
  • Purity/Analytical Methods: >99.0%
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568565-11-7 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

Standard CAS: 568565-11-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
568565-11-7
Multi CAS
Yes
Molecular Formula
C63H107N23O16S
Molecular Weight
1474.700000
Exact Mass
1473.798686
InChI
InChI=1S/C63H107N23O16S/c1-34(2)28-42(81-52(92)39(13-7-22-72-62(67)68)78-58(98)47-17-11-26-86(47)59(99)40(14-8-23-73-63(69)70)79-50(90)37(65)18-19-48(66)88)53(93)83-44(32-87)55(95)82-43(29-36-30-71-33-75-36)54(94)77-38(12-5-6-21-64)51(91)74-31-49(89)84-24-9-15-45(84)57(97)80-41(20-27-103-4)60(100)85-25-10-16-46(85)56(96)76-35(3)61(101)102/h30,33-35,37-47,87H,5-29,31-32,64-65H2,1-4H3,(H2,66,88)(H,71,75)(H,74,91)(H,76,96)(H,77,94)(H,78,98)(H,79,90)(H,80,97)(H,81,92)(H,82,95)(H,83,93)(H,101,102)(H4,67,68,72)(H4,69,70,73)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
PZJZONZEQDOQAZ-COFPHXSQSA-N

Computed Properties

Structural Parameters

Heavy atom count
103
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
45
H-bond acceptors
21
H-bond donors
19
Molar refractivity
376.93
TPSA
632.97

LogP / Solubility

WLOGP
-7.36
MLOGP
-6.32
XLogP3
-8.6
Consensus LogP
-7.43
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
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)
-16.94

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
10

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