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CAS 2243206-99-5 L-Alanine, glycylglycyl-L-alanyl-L-valyl-L-valyl-L-threonylglycyl-L-valyl-L-threonyl-L-alanyl-L-valyl- molecular structure lightbox
CAS RN: 2243206-99-5

L-Alanine, glycylglycyl-L-alanyl-L-valyl-L-valyl-L-threonylglycyl-L-valyl-L-threonyl-L-alanyl-L-valyl-

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Batchno.20260228 25mg Out of stock Inquiry
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  • Product code: starshine_CAS2243206-99-5
  • Purity/Analytical Methods: >99.0%
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2243206-99-5 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

Standard CAS: 2243206-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2243206-99-5
Multi CAS
No
Molecular Formula
C43H76N12O15
Molecular Weight
1001.100000
Exact Mass
1000.555310
SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)CN)O
InChI
InChI=1S/C43H76N12O15/c1-17(2)29(39(65)55-34(25(13)57)42(68)48-22(10)36(62)51-30(18(3)4)38(64)49-23(11)43(69)70)50-28(60)16-46-37(63)33(24(12)56)54-41(67)32(20(7)8)53-40(66)31(19(5)6)52-35(61)21(9)47-27(59)15-45-26(58)14-44/h17-25,29-34,56-57H,14-16,44H2,1-13H3,(H,45,58)(H,46,63)(H,47,59)(H,48,68)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,53,66)(H,54,67)(H,55,65)(H,69,70)/t21-,22-,23-,24+,25+,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
RLQJFIMZENSKJL-GDDAQVLUSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Fraction Csp3
0.72
Rotatable bonds
29
H-bond acceptors
15
H-bond donors
15
Molar refractivity
249.82
TPSA
423.88

LogP / Solubility

WLOGP
-5.93
MLOGP
-5.12
XLogP3
-4.4
Consensus LogP
-5.15
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly 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)
-13.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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