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CAS 56165-93-6 AlaMethicin F, AlaMethicin Rf 50, Atroviridin A, 18-L-GlutaMine-alaMethicin I molecular structure lightbox
CAS RN: 56165-93-6

AlaMethicin F, AlaMethicin Rf 50, Atroviridin A, 18-L-GlutaMine-alaMethicin I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260219 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS56165-93-6
  • Purity/Analytical Methods: >99.0%
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56165-93-6 / (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide

Standard CAS: 56165-93-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56165-93-6
Multi CAS
Yes
Molecular Formula
C92H151N23O24
Molecular Weight
1963.300000
Exact Mass
1962.130233
InChI
InChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChIKey
YPZSDWIWYLTCKG-UTXLBGCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
139
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
53
H-bond acceptors
24
H-bond donors
22
Molar refractivity
506.3
TPSA
713.92

LogP / Solubility

WLOGP
-4.94
MLOGP
-4.14
XLogP3
-2.5
Consensus LogP
-3.86
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-12.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.68
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)
-18.21

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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