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CAS 2283335-13-5 (Arg)9 TFA molecular structure lightbox
CAS RN: 2283335-13-5

(Arg)9 TFA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2283335-13-5
  • Purity/Analytical Methods: >99.0%
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2283335-13-5 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 2283335-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2283335-13-5
Multi CAS
No
Molecular Formula
C56H111F3N36O12
Molecular Weight
1537.700000
Exact Mass
1536.913428
SMILES
C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C54H110N36O10.C2HF3O2/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73;3-2(4,5)1(6)7/h28-36H,1-27,55H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)(H4,56,57,74)(H4,58,59,75)(H4,60,61,76)(H4,62,63,77)(H4,64,65,78)(H4,66,67,79)(H4,68,69,80)(H4,70,71,81)(H4,72,73,82);(H,6,7)/t28-,29-,30-,31-,32-,33-,34-,35-,36-;/m0./s1
InChIKey
XGQPDCDNEZIVKJ-MXIXLHBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
107
Fraction Csp3
0.66
Rotatable bonds
53
H-bond acceptors
20
H-bond donors
29
Molar refractivity
393.94
TPSA
913.02

LogP / Solubility

WLOGP
-12.61
MLOGP
-10.93
XLogP3
-12.61
Consensus LogP
-12.05
Log S (ESOL)
2.07
Class (ESOL)
Highly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

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)
-21.05

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
8.5

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