tert-butyl (3S,6S,11R,12S,15S)-9,12-dibenzyl-3-carbamoyl-11-hydroxy-6-isobutyl-2,16-dimethyl-5,8,14-trioxo-4,7,9,13-tetraazaheptadecan-15-ylcarbamate

ID: ALA4869215

PubChem CID: 164618908

Max Phase: Preclinical

Molecular Formula: C39H60N6O7

Molecular Weight: 724.94

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C39H60N6O7/c1-24(2)20-30(35(48)43-32(25(3)4)34(40)47)42-37(50)45(22-28-18-14-11-15-19-28)23-31(46)29(21-27-16-12-10-13-17-27)41-36(49)33(26(5)6)44-38(51)52-39(7,8)9/h10-19,24-26,29-33,46H,20-23H2,1-9H3,(H2,40,47)(H,41,49)(H,42,50)(H,43,48)(H,44,51)/t29-,30-,31+,32+,33-/m0/s1

Standard InChI Key:  CHNSQRKXYCGXQK-AQZMQOMZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869215

   ---

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: 724.94

Molecular Weight (Monoisotopic): 724.4523

AlogP: 3.88

#Rotatable Bonds: 18

Polar Surface Area: 192.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.51

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.29

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