tert-butyl (3S,6S,11R,12S,15S,18S,30S,33S,39S,42S,45S,54S)-9,12,33-tribenzyl-18,39-di-sec-butyl-3-carbamoyl-11-hydroxy-6-isobutyl-15,30,42,45-tetraisopropyl-2,27,27,36,36,48,48,55-octamethyl-5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53-hexadecaoxo-4,7,9,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecaazahexapentacontan-54-ylcarbamate

ID: ALA4866068

PubChem CID: 164621397

Max Phase: Preclinical

Molecular Formula: C98H157N19O20

Molecular Weight: 1921.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C98H157N19O20/c1-28-60(17)78(87(129)110-74(56(9)10)84(126)103-65(46-62-39-33-30-34-40-62)68(118)52-117(51-64-43-37-32-38-44-64)93(135)105-66(45-53(3)4)81(123)107-72(54(5)6)80(99)122)106-70(120)49-100-69(119)48-102-90(132)96(22,23)115-88(130)77(59(15)16)108-82(124)67(47-63-41-35-31-36-42-63)104-91(133)98(26,27)116-89(131)79(61(18)29-2)111-85(127)75(57(11)12)109-86(128)76(58(13)14)112-92(134)97(24,25)114-71(121)50-101-83(125)73(55(7)8)113-94(136)137-95(19,20)21/h30-44,53-61,65-68,72-79,118H,28-29,45-52H2,1-27H3,(H2,99,122)(H,100,119)(H,101,125)(H,102,132)(H,103,126)(H,104,133)(H,105,135)(H,106,120)(H,107,123)(H,108,124)(H,109,128)(H,110,129)(H,111,127)(H,112,134)(H,113,136)(H,114,121)(H,115,130)(H,116,131)/t60-,61-,65-,66-,67-,68+,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1

Standard InChI Key:  LMMJNXHMXODUCE-IWHOLSSASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866068

   ---

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: 1921.45

Molecular Weight (Monoisotopic): 1920.1852

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