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CAS 1606994-55-1 L-Phenylalaninamide, D-arginyl-2,6-dimethyl-L-tyrosyl-L-lysyl-, 2,2,2-trifluoroacetate (1:1) molecular structure lightbox
CAS RN: 1606994-55-1

L-Phenylalaninamide, D-arginyl-2,6-dimethyl-L-tyrosyl-L-lysyl-, 2,2,2-trifluoroacetate (1:1)

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251206 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
Batchno.20260102 5mg Out of stock Inquiry
  • Product code: starshine_CAS1606994-55-1
  • Purity/Analytical Methods: >99.0%
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1606994-55-1 / (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide;2,2,2-trifluoroacetic acid

Standard CAS: 1606994-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1606994-55-1
Multi CAS
No
Molecular Formula
C34H50F3N9O7
Molecular Weight
753.800000
Exact Mass
753.378529
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)N)C)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C32H49N9O5.C2HF3O2/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21;3-2(4,5)1(6)7/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38);(H,6,7)/t24-,25+,26+,27+;/m1./s1
InChIKey
WLZHRKGRZBGUJU-NFWUDPOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
19
H-bond acceptors
9
H-bond donors
10
Molar refractivity
190.9
TPSA
304.36

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.04
XLogP3
-0.12
Consensus LogP
-0.09
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
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)
-7.41

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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