CAS RN: 198904-86-8
Des-N-(methoxycarbonyl)-L-tert-leucine Bis-Boc Atazanavir
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250222 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: LIND923367
198904-86-8 / tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
Basic Information
CAS
198904-86-8
Multi CAS
No
Molecular Formula
C32H42N4O5
Molecular Weight
562.700000
Exact Mass
562.315520
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
InChIKey
KYSDBVSJLBOZDZ-NSOVKSMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
158.76
TPSA
113.02
LogP / Solubility
WLOGP
5.49
MLOGP
4.87
XLogP3
5.4
Consensus LogP
5.25
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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