(2S,4S)-pentyl 1-(2-chlorobenzyl)-4-(4-methoxybenzylamino)pyrrolidine-2-carboxylate

ID: ALA4800557

PubChem CID: 162676733

Max Phase: Preclinical

Molecular Formula: C25H33ClN2O3

Molecular Weight: 445.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCOC(=O)[C@@H]1C[C@H](NCc2ccc(OC)cc2)CN1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C25H33ClN2O3/c1-3-4-7-14-31-25(29)24-15-21(27-16-19-10-12-22(30-2)13-11-19)18-28(24)17-20-8-5-6-9-23(20)26/h5-6,8-13,21,24,27H,3-4,7,14-18H2,1-2H3/t21-,24-/m0/s1

Standard InChI Key:  STNVYHOLXHHKAU-URXFXBBRSA-N

Molfile:  

 
     RDKit          2D

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    9.0950   -9.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9607   -8.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7866  -10.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470   -9.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1840  -11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9689  -10.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5813  -11.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3662  -11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5805  -13.3314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4800557

   ---

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: 445.00

Molecular Weight (Monoisotopic): 444.2180

AlogP: 4.81

#Rotatable Bonds: 11

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 5.27

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.02

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature