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CAS 86170-43-6 N-CBZ-VAL-GLY-ARG P-NITROANILIDE ACETATE SALT molecular structure lightbox
CAS RN: 86170-43-6

N-CBZ-VAL-GLY-ARG P-NITROANILIDE ACETATE SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS86170-43-6
  • Purity/Analytical Methods: >99.0%
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86170-43-6 / acetic acid;benzyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanoyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Standard CAS: 86170-43-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86170-43-6
Multi CAS
Yes
Molecular Formula
C29H40N8O9
Molecular Weight
644.700000
Exact Mass
644.291825
InChI
InChI=1S/C27H36N8O7.C2H4O2/c1-17(2)23(34-27(39)42-16-18-7-4-3-5-8-18)25(38)31-15-22(36)33-24(37)21(9-6-14-30-26(28)29)32-19-10-12-20(13-11-19)35(40)41;1-2(3)4/h3-5,7-8,10-13,17,21,23,32H,6,9,14-16H2,1-2H3,(H,31,38)(H,34,39)(H4,28,29,30)(H,33,36,37);1H3,(H,3,4)/t21-,23-;/m0./s1
InChIKey
UGGPFXLHJIGQGZ-IUQUCOCYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
10
H-bond donors
7
Molar refractivity
168.28
TPSA
270.47

LogP / Solubility

WLOGP
1.23
MLOGP
1.14
XLogP3
1.23
Consensus LogP
1.2
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble

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)
-5.78

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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