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CAS 162303-66-4 D-VAL-LEU-ARG P-NITROANILIDE HYDROCHLORIDE SALT molecular structure lightbox
CAS RN: 162303-66-4

D-VAL-LEU-ARG P-NITROANILIDE HYDROCHLORIDE SALT

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4 package records0 with current stock2 grade groups
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Batchno.20250815 10mg Out of stock Inquiry
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  • Product code: starshine_CAS162303-66-4
  • Purity/Analytical Methods: >99.0%
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162303-66-4 / (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride

Standard CAS: 162303-66-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
162303-66-4
Multi CAS
No
Molecular Formula
C23H39ClN8O5
Molecular Weight
543.100000
Exact Mass
542.273194
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N.Cl
InChI
InChI=1S/C23H38N8O5.ClH/c1-13(2)12-18(30-22(34)19(24)14(3)4)21(33)29-17(6-5-11-27-23(25)26)20(32)28-15-7-9-16(10-8-15)31(35)36;/h7-10,13-14,17-19H,5-6,11-12,24H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)(H4,25,26,27);1H/t17-,18-,19+;/m0./s1
InChIKey
PMJYPWQXVJFMKT-OXJRKUMDSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
6
Molar refractivity
145.01
TPSA
220.86

LogP / Solubility

WLOGP
1.01
MLOGP
0.93
XLogP3
1.01
Consensus LogP
0.98
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.32

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
5.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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