tert-butyl (3S,6S,11R,12S,15S,18S,24S,30S,33S,39S,42S,45S,54S)-9,12,33-tribenzyl-21,39-di-sec-butyl-3-carbamoyl-11-hydroxy-6-isobutyl-15,18,24,30,42,45-hexaisopropyl-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: ALA4871750

PubChem CID: 164622048

Max Phase: Preclinical

Molecular Formula: C104H169N19O20

Molecular Weight: 2005.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C104H169N19O20/c1-32-64(21)82(93(135)114-77(59(11)12)89(131)112-76(58(9)10)88(130)107-69(50-66-43-37-34-38-44-66)72(124)54-123(53-68-47-41-36-42-48-68)99(141)109-70(49-55(3)4)85(127)110-74(56(5)6)84(105)126)115-92(134)80(62(17)18)118-98(140)104(30,31)121-94(136)81(63(19)20)111-86(128)71(51-67-45-39-35-40-46-67)108-96(138)103(28,29)122-95(137)83(65(22)33-2)116-90(132)78(60(13)14)113-91(133)79(61(15)16)117-97(139)102(26,27)120-73(125)52-106-87(129)75(57(7)8)119-100(142)143-101(23,24)25/h34-48,55-65,69-72,74-83,124H,32-33,49-54H2,1-31H3,(H2,105,126)(H,106,129)(H,107,130)(H,108,138)(H,109,141)(H,110,127)(H,111,128)(H,112,131)(H,113,133)(H,114,135)(H,115,134)(H,116,132)(H,117,139)(H,118,140)(H,119,142)(H,120,125)(H,121,136)(H,122,137)/t64-,65-,69-,70-,71-,72+,74-,75-,76-,77-,78-,79-,80-,81-,82?,83-/m0/s1

Standard InChI Key:  VMZLVFQTRRZQRG-GDGJMCIWSA-N

Molfile:  

 
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 40130  2  0
 34131  2  0
 32132  1  0
132133  1  0
132134  1  0
 31135  2  0
 21136  1  1
 19137  1  0
137138  1  0
138139  2  0
139140  1  0
140141  2  0
141142  1  0
142143  2  0
143138  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871750

   ---

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: 2005.61

Molecular Weight (Monoisotopic): 2004.2791

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