CAS RN: 673202-67-0

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  • Product code: starshine_CAS673202-67-0
  • Purity/Analytical Methods: >99.0%
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673202-67-0 / (2R)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Standard CAS: 673202-67-0 Multi CAS: Yes

Basic Information

CAS
673202-67-0
Multi CAS
Yes
Molecular Formula
C36H75N25O6
Molecular Weight
954.100000
Exact Mass
953.633215
InChI
InChI=1S/C36H75N25O6/c37-19(7-1-13-51-31(39)40)26(63)58-21(9-3-15-53-33(43)44)28(65)60-23(11-5-17-55-35(47)48)30(67)61-24(12-6-18-56-36(49)50)29(66)59-22(10-4-16-54-34(45)46)27(64)57-20(25(38)62)8-2-14-52-32(41)42/h19-24H,1-18,37H2,(H2,38,62)(H,57,64)(H,58,63)(H,59,66)(H,60,65)(H,61,67)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)/t19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
BMLTZEAFQLJTIZ-TZNXUKFXSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Fraction Csp3
0.67
Rotatable bonds
35
H-bond acceptors
13
H-bond donors
19
Molar refractivity
256.29
TPSA
601.01

LogP / Solubility

WLOGP
-9.46
MLOGP
-8.23
XLogP3
-9.8
Consensus LogP
-9.16
Log S (ESOL)
2.51
Class (ESOL)
Highly soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.25

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
7

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