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CAS 169332-61-0 AC-DEVD-AMC molecular structure lightbox
CAS RN: 169332-61-0

AC-DEVD-AMC

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Batchno.20260215 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS169332-61-0
  • Purity/Analytical Methods: >99.0%
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169332-61-0 / (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 169332-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169332-61-0
Multi CAS
No
Molecular Formula
C30H37N5O13
Molecular Weight
675.600000
Exact Mass
675.238786
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H37N5O13/c1-13(2)26(35-27(44)18(7-8-22(37)38)33-29(46)19(11-23(39)40)31-15(4)36)30(47)34-20(12-24(41)42)28(45)32-16-5-6-17-14(3)9-25(43)48-21(17)10-16/h5-6,9-10,13,18-20,26H,7-8,11-12H2,1-4H3,(H,31,36)(H,32,45)(H,33,46)(H,34,47)(H,35,44)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20-,26-/m0/s1
InChIKey
ALZSTTDFHZHSCA-RNVDEAKXSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
8
Molar refractivity
165.46
TPSA
287.61

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.41
XLogP3
-1.3
Consensus LogP
-0.75
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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)
-7.22

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
6

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