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CAS 109053-09-0 Gly-Pro-Leu-Gly-Ile-Ala-Gly-Gln molecular structure lightbox
CAS RN: 109053-09-0

Gly-Pro-Leu-Gly-Ile-Ala-Gly-Gln

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  • Product code: starshine_CAS109053-09-0
  • Purity/Analytical Methods: >99.0%
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109053-09-0 / (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

GPLGIAGQ | L-Glutamine, glycyl-L-prolyl-L-leucylglycyl-L-isoleucyl-L-alanylglycyl- | (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Standard CAS: 109053-09-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109053-09-0
Multi CAS
Yes
Molecular Formula
C31H53N9O10
Molecular Weight
711.800000
Exact Mass
711.391539
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN
InChI
InChI=1S/C31H53N9O10/c1-6-17(4)26(30(48)36-18(5)27(45)34-14-23(42)37-19(31(49)50)9-10-22(33)41)39-24(43)15-35-28(46)20(12-16(2)3)38-29(47)21-8-7-11-40(21)25(44)13-32/h16-21,26H,6-15,32H2,1-5H3,(H2,33,41)(H,34,45)(H,35,46)(H,36,48)(H,37,42)(H,38,47)(H,39,43)(H,49,50)/t17-,18-,19-,20-,21-,26-/m0/s1
InChIKey
BLNMYSBCIVAVFK-PFZXUFBWSA-N
Synonyms
GPLGIAGQ L-Glutamine, glycyl-L-prolyl-L-leucylglycyl-L-isoleucyl-L-alanylglycyl- (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid orb1983983 SCHEMBL29399877

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.71
Rotatable bonds
21
H-bond acceptors
10
H-bond donors
9
Molar refractivity
178.18
TPSA
301.32

LogP / Solubility

WLOGP
-3.43
MLOGP
-2.96
XLogP3
-4.2
Consensus LogP
-3.53
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

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)
-9.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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