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CAS 54639-48-4 (6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester molecular structure lightbox
CAS RN: 54639-48-4

(6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS54639-48-4
  • Purity/Analytical Methods: >99.0%
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54639-48-4 / benzhydryl 3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Standard CAS: 54639-48-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54639-48-4
Multi CAS
Yes
Molecular Formula
C28H24N2O5S
Molecular Weight
500.600000
Exact Mass
500.140593
InChI
InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1
InChIKey
HJINVAQLVZRFTL-YIXXDRMTSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
135.64
TPSA
95.94

LogP / Solubility

WLOGP
3.73
MLOGP
3.32
XLogP3
4.4
Consensus LogP
3.82
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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