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CAS 114459-62-0 N2,N3,N4-TRIS-(TERT-BUTYLOXYCARBONYL)-1,5,10,14-TETRA-AZA-QUATRODECANE molecular structure lightbox
CAS RN: 114459-62-0

N2,N3,N4-TRIS-(TERT-BUTYLOXYCARBONYL)-1,5,10,14-TETRA-AZA-QUATRODECANE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114459-62-0
  • Purity/Analytical Methods: >99.0%
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114459-62-0 / tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate

Spermine(HBBB) | Tris-Boc-Spermine | N,N',N''-Tri(tert-butoxycarbonyl)spermine

Standard CAS: 114459-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114459-62-0
Multi CAS
No
Molecular Formula
C25H50N4O6
Molecular Weight
502.700000
Exact Mass
502.373035
SMILES
CC(C)(C)OC(=O)NCCCN(CCCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C25H50N4O6/c1-23(2,3)33-20(30)27-15-13-19-29(22(32)35-25(7,8)9)17-11-10-16-28(18-12-14-26)21(31)34-24(4,5)6/h10-19,26H2,1-9H3,(H,27,30)
InChIKey
XDUPBDDDCRDPGX-UHFFFAOYSA-N
Synonyms
Spermine(HBBB) Tris-Boc-Spermine N,N',N''-Tri(tert-butoxycarbonyl)spermine N1,N2,N3-tri-Boc-spermine MFCD08274628

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.88
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
2
Molar refractivity
137.37
TPSA
123.43

LogP / Solubility

WLOGP
4.5
MLOGP
4
XLogP3
3.2
Consensus LogP
3.9
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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