CAS RN: 128550-06-1
tert-Butyl (3-((3-aminopropyl)(tert-butoxycarbonyl)amino)propyl)(4-((tert-butoxycarbonyl)(3-((tert-butoxycarbonyl)amino)propyl)amino)butyl)carbamate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251211 | 100mg | Out of stock | Inquiry |
- Product code: LINB902201
128550-06-1 / tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
Basic Information
CAS
128550-06-1
Multi CAS
No
Molecular Formula
C33H65N5O8
Molecular Weight
659.900000
Exact Mass
659.483314
SMILES
CC(C)(C)OC(=O)NCCCN(CCCCN(CCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C33H65N5O8/c1-30(2,3)43-26(39)35-19-16-23-36(27(40)44-31(4,5)6)20-13-14-21-37(28(41)45-32(7,8)9)24-17-25-38(22-15-18-34)29(42)46-33(10,11)12/h13-25,34H2,1-12H3,(H,35,39)
InChIKey
BLLPAIUDUMUOBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
0.88
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
2
Molar refractivity
179.8
TPSA
152.97
LogP / Solubility
WLOGP
6.13
MLOGP
5.45
XLogP3
4.4
Consensus LogP
5.33
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
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
4
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