![CAS 130332-27-3 4-[[(1R)-2-[[(2R)-3-(1H-INDOL-3-YL)-2-METHYL-1-OXO-2-[[(TRICYCLO[3.3.1.13,7]DEC-2-YLOXY)CARBONYL]AMINO]PROPYL]AMINO]-1-PHENYLETHYL]AMINO]-4-OXOBUTANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/130332-27-3.gif)
CAS RN: 130332-27-3
4-[[(1R)-2-[[(2R)-3-(1H-INDOL-3-YL)-2-METHYL-1-OXO-2-[[(TRICYCLO[3.3.1.13,7]DEC-2-YLOXY)CARBONYL]AMINO]PROPYL]AMINO]-1-PHENYLETHYL]AMINO]-4-OXOBUTANOIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS130332-27-3
- Purity/Analytical Methods: >99.0%
130332-27-3 / 4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Basic Information
CAS
130332-27-3
Multi CAS
No
Molecular Formula
C35H42N4O6
Molecular Weight
614.700000
Exact Mass
614.310435
SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
InChIKey
FVQSSYMRZKLFDR-ZABPBAJSSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
15
Fraction Csp3
0.49
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
5
Molar refractivity
168.06
TPSA
149.62
LogP / Solubility
WLOGP
4.86
MLOGP
4.33
XLogP3
4.3
Consensus LogP
4.5
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
-
1-[4-(TRIFLUOROMETHOXY)PHENYL]PROPAN-1-AMINE
- CAS RN: 130339-50-3
- Product Code: starshine_CAS130339-50-3
- Purity/Analytical method: >99.0%
-
-
Pyridine, 4-(2-pyrrolidinyl)-, (+)- (9CI)
- CAS RN: 130343-14-5
- Product Code: starshine_CAS130343-14-5
- Purity/Analytical method: >99.0%
-
-
![CAS 130339-50-3 1-[4-(TRIFLUOROMETHOXY)PHENYL]PROPAN-1-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/130339-50-3.gif)
