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CAS 108334-68-5 SYNTIDE 2 molecular structure lightbox
CAS RN: 108334-68-5

SYNTIDE 2

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Batchno.20260530 1mg / 5mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS108334-68-5
  • Purity/Analytical Methods: >99.0%
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108334-68-5 / (2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoic acid

Syntide 2 trifluoroacetate salt | orb1679672 | LS-15531

Standard CAS: 108334-68-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108334-68-5
Multi CAS
Yes
Molecular Formula
C68H122N20O18
Molecular Weight
1507.800000
Exact Mass
1506.924597
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2)O
InChI
InChI=1S/C68H122N20O18/c1-35(2)29-46(83-57(95)42-21-16-26-73-42)60(98)77-40(10)56(94)81-44(22-17-27-74-68(71)72)59(97)87-54(41(11)90)65(103)84-47(30-36(3)4)61(99)85-49(34-89)62(100)86-53(38(7)8)64(102)78-39(9)55(93)75-32-52(92)80-48(31-37(5)6)66(104)88-28-18-23-50(88)63(101)76-33-51(91)79-43(19-12-14-24-69)58(96)82-45(67(105)106)20-13-15-25-70/h35-50,53-54,73,89-90H,12-34,69-70H2,1-11H3,(H,75,93)(H,76,101)(H,77,98)(H,78,102)(H,79,91)(H,80,92)(H,81,94)(H,82,96)(H,83,95)(H,84,103)(H,85,99)(H,86,100)(H,87,97)(H,105,106)(H4,71,72,74)/t39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
InChIKey
NKBRRWBNPNUBDD-TYKVATLISA-N
Synonyms
Syntide 2 trifluoroacetate salt orb1679672 LS-15531

Computed Properties

Structural Parameters

Heavy atom count
106
Fraction Csp3
0.76
Rotatable bonds
49
H-bond acceptors
21
H-bond donors
21
Molar refractivity
389.69
TPSA
604.84

LogP / Solubility

WLOGP
-6.1
MLOGP
-5.21
XLogP3
-4.8
Consensus LogP
-5.37
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.28
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)
-16.25

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
10

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