tert-butyl (3S,6S,11R,12S,15S,21S,24S,30S,33S,39S,42S,45S,54S)-9,12,33-tribenzyl-24,39-di-sec-butyl-3-carbamoyl-11-hydroxy-6-isobutyl-15,21,30,42,45-pentaisopropyl-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: ALA4867372

PubChem CID: 164625646

Max Phase: Preclinical

Molecular Formula: C101H163N19O20

Molecular Weight: 1963.53

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](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)CC)C(C)C

Standard InChI:  InChI=1S/C101H163N19O20/c1-30-62(19)80(90(132)111-74(56(7)8)85(127)103-50-71(122)108-76(58(11)12)87(129)105-67(48-64-41-35-32-36-42-64)70(121)53-120(52-66-45-39-34-40-46-66)96(138)107-68(47-54(3)4)83(125)109-73(55(5)6)82(102)124)115-95(137)101(28,29)118-91(133)79(61(17)18)110-84(126)69(49-65-43-37-33-38-44-65)106-93(135)100(26,27)119-92(134)81(63(20)31-2)113-88(130)77(59(13)14)112-89(131)78(60(15)16)114-94(136)99(24,25)117-72(123)51-104-86(128)75(57(9)10)116-97(139)140-98(21,22)23/h32-46,54-63,67-70,73-81,121H,30-31,47-53H2,1-29H3,(H2,102,124)(H,103,127)(H,104,128)(H,105,129)(H,106,135)(H,107,138)(H,108,122)(H,109,125)(H,110,126)(H,111,132)(H,112,131)(H,113,130)(H,114,136)(H,115,137)(H,116,139)(H,117,123)(H,118,133)(H,119,134)/t62-,63-,67-,68-,69-,70+,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  MXZJQZZWSAFQQT-NXCANPPYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867372

   ---

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: 1963.53

Molecular Weight (Monoisotopic): 1962.2322

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