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CAS 100900-26-3 ARG-ARG BETA-NAPHTHYLAMIDE TRIHYDROCHLORIDE molecular structure lightbox
CAS RN: 100900-26-3

ARG-ARG BETA-NAPHTHYLAMIDE TRIHYDROCHLORIDE

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Batchno.20250517 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100900-26-3
  • Purity/Analytical Methods: >99.0%
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100900-26-3 / (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]pentanamide;trihydrochloride

Arg-Arg beta-naphthylamide trihydrochloride | (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]pentanamide;trihydrochloride | MFCD00058045

Standard CAS: 100900-26-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100900-26-3
Multi CAS
Yes
Molecular Formula
C22H36Cl3N9O2
Molecular Weight
564.900000
Exact Mass
563.205755
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N.Cl.Cl.Cl
InChI
InChI=1S/C22H33N9O2.3ClH/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16;;;/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29);3*1H/t17-,18-;;;/m0.../s1
InChIKey
RNVXXFQJTJQVER-NCXIRTITSA-N
Synonyms
Arg-Arg beta-naphthylamide trihydrochloride (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]pentanamide;trihydrochloride MFCD00058045 H-Arg-Arg-bNA 3 HCl H-Arg-Arg-bNA.3 HCl

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
7
Molar refractivity
154.05
TPSA
213.02

LogP / Solubility

WLOGP
0.96
MLOGP
0.89
XLogP3
0.96
Consensus LogP
0.94
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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)
-5.48

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
5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H351 (97.5%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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