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CAS 201608-14-2 AC-DEVD-AFC molecular structure lightbox
CAS RN: 201608-14-2

AC-DEVD-AFC

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Batchno.20250128 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS201608-14-2
  • Purity/Analytical Methods: >99.0%
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201608-14-2 / (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 201608-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201608-14-2
Multi CAS
No
Molecular Formula
C30H34F3N5O13
Molecular Weight
729.600000
Exact Mass
729.210521
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H34F3N5O13/c1-12(2)25(38-26(47)17(6-7-21(40)41)36-28(49)18(10-22(42)43)34-13(3)39)29(50)37-19(11-23(44)45)27(48)35-14-4-5-15-16(30(31,32)33)9-24(46)51-20(15)8-14/h4-5,8-9,12,17-19,25H,6-7,10-11H2,1-3H3,(H,34,39)(H,35,48)(H,36,49)(H,37,50)(H,38,47)(H,40,41)(H,42,43)(H,44,45)/t17-,18-,19-,25-/m0/s1
InChIKey
GZDRODOYEFEHGG-NUDCOPPTSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
8
Molar refractivity
165.73
TPSA
287.61

LogP / Solubility

WLOGP
0.18
MLOGP
0.22
XLogP3
-0.8
Consensus LogP
-0.13
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
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)
-7.04

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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