Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
957780-59-5 / (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
Basic Information
CAS
957780-59-5
Multi CAS
Yes
Molecular Formula
C45H43N3O7
Molecular Weight
737.800000
Exact Mass
737.310101
InChI
InChI=1S/C45H43N3O7/c1-29-40(42(51)52)48(44(2,3)55-29)41(50)38(46-43(53)54-28-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)27-39(49)47-45(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,29,37-38,40H,27-28H2,1-3H3,(H,46,53)(H,47,49)(H,51,52)/t29-,38+,40+/m1/s1
InChIKey
ANJHPIXXMBAZHL-CRSWUFPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
30
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
206.86
TPSA
134.27
LogP / Solubility
WLOGP
6.83
MLOGP
6.07
XLogP3
6.9
Consensus LogP
6.6
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-10.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.44
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
Yes
Log Kp (skin permeation)
-2.37
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
7.5
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