tert-butyl (3S,6S,11R,12S,15S,33R,36R,42R,45R,48R,57R)-9,12-dibenzyl-42-sec-butyl-3-carbamoyl-11-hydroxy-36-((R)-1-hydroxyethyl)-6-isobutyl-15,33,45,48-tetraisopropyl-2,30,30,39,39,51,51,58-octamethyl-5,8,14,17,29,32,35,38,41,44,47,50,53,56-tetradecaoxo-4,7,9,13,16,28,31,34,37,40,43,46,49,52,55-pentadecaazanonapentacontan-57-ylcarbamate

ID: ALA4868549

PubChem CID: 164621468

Max Phase: Preclinical

Molecular Formula: C94H159N17O19

Molecular Weight: 1831.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C94H159N17O19/c1-27-60(16)75(104-81(120)72(57(10)11)102-82(121)73(58(12)13)105-87(126)93(23,24)108-68(115)50-97-79(118)70(55(6)7)107-90(129)130-91(18,19)20)85(124)110-94(25,26)88(127)106-76(61(17)112)83(122)103-74(59(14)15)84(123)109-92(21,22)86(125)96-47-41-33-31-29-28-30-32-40-46-67(114)100-71(56(8)9)80(119)98-64(49-62-42-36-34-37-43-62)66(113)52-111(51-63-44-38-35-39-45-63)89(128)99-65(48-53(2)3)78(117)101-69(54(4)5)77(95)116/h34-39,42-45,53-61,64-66,69-76,112-113H,27-33,40-41,46-52H2,1-26H3,(H2,95,116)(H,96,125)(H,97,118)(H,98,119)(H,99,128)(H,100,114)(H,101,117)(H,102,121)(H,103,122)(H,104,120)(H,105,126)(H,106,127)(H,107,129)(H,108,115)(H,109,123)(H,110,124)/t60-,61+,64-,65-,66+,69-,70+,71-,72+,73+,74+,75+,76+/m0/s1

Standard InChI Key:  NAQPWAVBAAJHPY-UJWKAYFNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868549

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1831.41

Molecular Weight (Monoisotopic): 1830.1998

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Bhattarai S, Devkota S, Wolfe MS..  (2021)  Design of Transmembrane Mimetic Structural Probes to Trap Different Stages of γ-Secretase-Substrate Interaction.,  64  (20.0): [PMID:34647731] [10.1021/acs.jmedchem.1c01395]

Source

Source(1):

• Scientific Literature