![CAS 1315326-78-3 (2S,4R)-1-(tert-Butoxycarbonyl)-4-((2-(4-isopropoxyphenyl)benzofuro[3,2-d]pyrimidin-4-yl)oxy)pyrrolidine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1315326-78-3.png)
CAS RN: 1315326-78-3
(2S,4R)-1-(tert-Butoxycarbonyl)-4-((2-(4-isopropoxyphenyl)benzofuro[3,2-d]pyrimidin-4-yl)oxy)pyrrolidine-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: LINS900168
1315326-78-3 / (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid
Basic Information
CAS
1315326-78-3
Multi CAS
No
Molecular Formula
C29H31N3O7
Molecular Weight
533.600000
Exact Mass
533.216200
SMILES
CC(C)OC1=CC=C(C=C1)C2=NC3=C(C(=N2)O[C@@H]4C[C@H](N(C4)C(=O)OC(C)(C)C)C(=O)O)OC5=CC=CC=C53
InChI
InChI=1S/C29H31N3O7/c1-16(2)36-18-12-10-17(11-13-18)25-30-23-20-8-6-7-9-22(20)38-24(23)26(31-25)37-19-14-21(27(33)34)32(15-19)28(35)39-29(3,4)5/h6-13,16,19,21H,14-15H2,1-5H3,(H,33,34)/t19-,21+/m1/s1
InChIKey
MMTXNFCOCXSDOW-CTNGQTDRSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
143.91
TPSA
124.22
LogP / Solubility
WLOGP
5.67
MLOGP
5.03
XLogP3
5.5
Consensus LogP
5.4
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6
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