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CAS 115388-96-0 D-PHE-PIP-ARG-PNA molecular structure lightbox
CAS RN: 115388-96-0

D-PHE-PIP-ARG-PNA

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Batchno.20251117 10mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS115388-96-0
  • Purity/Analytical Methods: >99.0%
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115388-96-0 / 1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide

D-Phe-Pip-Arg-PNA | H-D-Phe-Homopro-Arg-pNA.diacetate | starbld0000852

Standard CAS: 115388-96-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115388-96-0
Multi CAS
Yes
Molecular Formula
C27H36N8O5
Molecular Weight
552.600000
Exact Mass
552.280866
SMILES
C1CCN(C(C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23?/m1/s1
InChIKey
YDMBNDUHUNWWRP-AXWGZAFASA-N
Synonyms
D-Phe-Pip-Arg-PNA H-D-Phe-Homopro-Arg-pNA.diacetate starbld0000852 (S)-1-(D-Phenylalanyl)-N-((S)-5-guanidino-1-((4-nitrophenyl)amino)-1-oxopentan-2-yl)piperidine-2-carboxamide QEA38896

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
5
Molar refractivity
151.04
TPSA
212.07

LogP / Solubility

WLOGP
1.02
MLOGP
0.94
XLogP3
1
Consensus LogP
0.99
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
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)
-5.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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