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CAS 219138-02-0 Z-IETD-AFC molecular structure lightbox
CAS RN: 219138-02-0

Z-IETD-AFC

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 1mg / 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219138-02-0
  • Purity/Analytical Methods: >99.0%
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219138-02-0 / (4S)-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]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

Standard CAS: 219138-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219138-02-0
Multi CAS
No
Molecular Formula
C37H42F3N5O13
Molecular Weight
821.700000
Exact Mass
821.273121
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)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)OCC3=CC=CC=C3
InChI
InChI=1S/C37H42F3N5O13/c1-4-18(2)30(45-36(56)57-17-20-8-6-5-7-9-20)34(54)42-24(12-13-27(47)48)32(52)44-31(19(3)46)35(55)43-25(16-28(49)50)33(53)41-21-10-11-22-23(37(38,39)40)15-29(51)58-26(22)14-21/h5-11,14-15,18-19,24-25,30-31,46H,4,12-13,16-17H2,1-3H3,(H,41,53)(H,42,54)(H,43,55)(H,44,52)(H,45,56)(H,47,48)(H,49,50)/t18-,19+,24-,25-,30-,31-/m0/s1
InChIKey
RCIFCAJYIPUCJW-QXPVPWKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
8
Molar refractivity
195.72
TPSA
279.77

LogP / Solubility

WLOGP
2.27
MLOGP
2.07
XLogP3
1.7
Consensus LogP
2.01
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.12

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
7

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