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CAS 501036-69-7 BigLEN (mouse) molecular structure lightbox
CAS RN: 501036-69-7

BigLEN (mouse)

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  • Product code: starshine_CAS501036-69-7
  • Purity/Analytical Methods: >99.0%
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501036-69-7 / (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 501036-69-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
501036-69-7
Multi CAS
Yes
Molecular Formula
C78H130N24O22
Molecular Weight
1756.000000
Exact Mass
1754.979152
InChI
InChI=1S/C78H130N24O22/c1-39(2)34-44(79)62(109)91-48(24-26-60(106)107)66(113)96-51(37-59(81)105)73(120)99-30-12-20-55(99)70(117)97-52(38-103)74(121)100-31-13-19-54(100)69(116)93-47(23-25-58(80)104)63(110)89-43(8)71(118)98-29-11-18-53(98)68(115)88-42(7)61(108)90-45(16-9-27-86-77(82)83)64(111)92-46(17-10-28-87-78(84)85)65(112)94-49(35-40(3)4)67(114)95-50(36-41(5)6)72(119)101-32-14-21-56(101)75(122)102-33-15-22-57(102)76(123)124/h39-57,103H,9-38,79H2,1-8H3,(H2,80,104)(H2,81,105)(H,88,115)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,116)(H,94,112)(H,95,114)(H,96,113)(H,97,117)(H,106,107)(H,123,124)(H4,82,83,86)(H4,84,85,87)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKey
UEWHHQZTIIRRRA-REWHPCPNSA-N

Computed Properties

Structural Parameters

Heavy atom count
124
Fraction Csp3
0.73
Rotatable bonds
49
H-bond acceptors
23
H-bond donors
20
Molar refractivity
444.32
TPSA
728.38

LogP / Solubility

WLOGP
-7.52
MLOGP
-6.43
XLogP3
-8
Consensus LogP
-7.32
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
Class (SILICOS-IT)
Insoluble

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)
-18.77

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
10

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