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CAS 86890-95-1 N-P-TOSYL-GLY-PRO-ARG P-NITROANILIDE ACETATE SALT molecular structure lightbox
CAS RN: 86890-95-1

N-P-TOSYL-GLY-PRO-ARG P-NITROANILIDE ACETATE SALT

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250617 100mg In stock Shanghai Inquiry
Batchno.20260227 10mg In stock Shanghai Inquiry
Batchno.20250327 25mg In stock Shanghai Inquiry
Batchno.20251008 50mg In stock Shanghai Inquiry
Batchno.20260324 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS86890-95-1
  • Purity/Analytical Methods: >99.0%
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86890-95-1 / acetic acid;(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

Standard CAS: 86890-95-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86890-95-1
Multi CAS
Yes
Molecular Formula
C28H38N8O9S
Molecular Weight
662.700000
Exact Mass
662.248246
InChI
InChI=1S/C26H34N8O7S.C2H4O2/c1-17-6-12-20(13-7-17)42(40,41)30-16-23(35)33-15-3-5-22(33)25(37)32-21(4-2-14-29-26(27)28)24(36)31-18-8-10-19(11-9-18)34(38)39;1-2(3)4/h6-13,21-22,30H,2-5,14-16H2,1H3,(H,31,36)(H,32,37)(H4,27,28,29);1H3,(H,3,4)/t21-,22-;/m0./s1
InChIKey
NGXDRWVTRQRSED-VROPFNGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
6
Molar refractivity
167.98
TPSA
269.52

LogP / Solubility

WLOGP
0.44
MLOGP
0.44
XLogP3
0.44
Consensus LogP
0.44
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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)
-6.45

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

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