(2R)-N'-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

ID: ALA5191348

Chembl Id: CHEMBL5191348

Cas Number: 13434-13-4

PubChem CID: 92209715

Max Phase: Preclinical

Molecular Formula: C19H35N3O5

Molecular Weight: 385.51

Names and Identifiers

Canonical SMILES:  CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@@H]1CO)C(C)C

Standard InChI:  InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15-,17+/m1/s1

Standard InChI Key:  XJLATMLVMSFZBN-INMHGKMJSA-N

Alternative Forms

1. Parent:

   

   ALA5191348

   (2R)-N'-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.51

Molecular Weight (Monoisotopic): 385.2577

AlogP: 1.20

#Rotatable Bonds: 11

Polar Surface Area: 118.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 0.88

CX LogD: 0.87

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.24

Np Likeness Score: 0.24

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature