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CAS 54799-93-8 BENZOYL-FVR-PNA molecular structure lightbox
CAS RN: 54799-93-8

BENZOYL-FVR-PNA

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Batchno.20250411 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS54799-93-8
  • Purity/Analytical Methods: >99.0%
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54799-93-8 / N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

Standard CAS: 54799-93-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54799-93-8
Multi CAS
Yes
Molecular Formula
C33H40N8O6
Molecular Weight
644.700000
Exact Mass
644.307081
InChI
InChI=1S/C33H40N8O6/c1-21(2)28(39-31(44)27(20-22-10-5-3-6-11-22)38-29(42)23-12-7-4-8-13-23)32(45)40-30(43)26(14-9-19-36-33(34)35)37-24-15-17-25(18-16-24)41(46)47/h3-8,10-13,15-18,21,26-28,37H,9,14,19-20H2,1-2H3,(H,38,42)(H,39,44)(H4,34,35,36)(H,40,43,45)/t26-,27-,28-/m0/s1
InChIKey
IQFRQVCWHMZHOA-KCHLEUMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
6
Molar refractivity
178.18
TPSA
223.94

LogP / Solubility

WLOGP
2.25
MLOGP
2.04
XLogP3
3.8
Consensus LogP
2.7
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05

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

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