(S)-N-(2-amino-2-oxoethyl)-4-methyl-2-((S)-pyrrolidin-2-ylmethylamino)pentanamide

ID: ALA4762271

Chembl Id: CHEMBL4762271

PubChem CID: 131032

Max Phase: Preclinical

Molecular Formula: C13H26N4O2

Molecular Weight: 270.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC[C@@H]1CCCN1)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C13H26N4O2/c1-9(2)6-11(13(19)17-8-12(14)18)16-7-10-4-3-5-15-10/h9-11,15-16H,3-8H2,1-2H3,(H2,14,18)(H,17,19)/t10-,11-/m0/s1

Standard InChI Key:  YXMUYZBZHWHMEP-QWRGUYRKSA-N

Alternative Forms

1. Parent:

   

   ALA4762271

   (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]pentanamide

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: 270.38

Molecular Weight (Monoisotopic): 270.2056

AlogP: -0.66

#Rotatable Bonds: 8

Polar Surface Area: 96.25

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 10.24

CX LogP: -0.70

CX LogD: -3.41

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: -0.06

References

1. Kumari S,Carmona AV,Tiwari AK,Trippier PC.  (2020)  Amide Bond Bioisosteres: Strategies, Synthesis, and Successes.,  63  (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530]

Source

Source(1):

• Scientific Literature