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CAS 1313730-19-6 TFLLR-NH2(TFA) molecular structure lightbox
CAS RN: 1313730-19-6

TFLLR-NH2(TFA)

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 100mg In stock Inquiry
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Batchno.20260113 5mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260219 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1313730-19-6
  • Purity/Analytical Methods: >99.0%
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1313730-19-6 / (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid

Standard CAS: 1313730-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313730-19-6
Multi CAS
No
Molecular Formula
C33H54F3N9O8
Molecular Weight
761.800000
Exact Mass
761.404744
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C31H53N9O6.C2HF3O2/c1-17(2)14-22(27(43)37-21(26(33)42)12-9-13-36-31(34)35)38-28(44)23(15-18(3)4)39-29(45)24(16-20-10-7-6-8-11-20)40-30(46)25(32)19(5)41;3-2(4,5)1(6)7/h6-8,10-11,17-19,21-25,41H,9,12-16,32H2,1-5H3,(H2,33,42)(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H4,34,35,36);(H,6,7)/t19-,21+,22+,23+,24+,25+;/m1./s1
InChIKey
QVNWOGSDGQDGHP-MKVNCOEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
20
H-bond acceptors
9
H-bond donors
10
Molar refractivity
189.23
TPSA
307.44

LogP / Solubility

WLOGP
-0.86
MLOGP
-0.69
XLogP3
-0.86
Consensus LogP
-0.8
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
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)
-7.98

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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