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CAS 210345-02-1 AC-LEU-GLU-THR-ASP-AFC molecular structure lightbox
CAS RN: 210345-02-1

AC-LEU-GLU-THR-ASP-AFC

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Batchno.20251016 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS210345-02-1
  • Purity/Analytical Methods: >99.0%
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210345-02-1 / (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 210345-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210345-02-1
Multi CAS
No
Molecular Formula
C31H38F3N5O12
Molecular Weight
729.700000
Exact Mass
729.246906
SMILES
C[C@H]([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(C)C)NC(=O)C)O
InChI
InChI=1S/C31H38F3N5O12/c1-13(2)9-20(35-15(4)41)29(49)37-19(7-8-23(42)43)27(47)39-26(14(3)40)30(50)38-21(12-24(44)45)28(48)36-16-5-6-17-18(31(32,33)34)11-25(46)51-22(17)10-16/h5-6,10-11,13-14,19-21,26,40H,7-9,12H2,1-4H3,(H,35,41)(H,36,48)(H,37,49)(H,38,50)(H,39,47)(H,42,43)(H,44,45)/t14-,19+,20+,21+,26+/m1/s1
InChIKey
KTZOWCXXAYFIFT-WSQGYFMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
8
Molar refractivity
169.77
TPSA
270.54

LogP / Solubility

WLOGP
0.48
MLOGP
0.48
XLogP3
-0.2
Consensus LogP
0.25
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.84
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)
-6.83

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
6.5

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