(S)-3-(2-(benzyloxycarbonylamino)-3-phenylpropanamido)-2-oxopropyl 2,6-dimethylbenzoate

ID: ALA1221748

PubChem CID: 643623

Max Phase: Preclinical

Molecular Formula: C29H30N2O6

Molecular Weight: 502.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C29H30N2O6/c1-20-10-9-11-21(2)26(20)28(34)36-19-24(32)17-30-27(33)25(16-22-12-5-3-6-13-22)31-29(35)37-18-23-14-7-4-8-15-23/h3-15,25H,16-19H2,1-2H3,(H,30,33)(H,31,35)/t25-/m0/s1

Standard InChI Key:  AQOWGWWWJOBAEL-VWLOTQADSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1221748

   [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.57

Molecular Weight (Monoisotopic): 502.2104

AlogP: 3.68

#Rotatable Bonds: 11

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.34

References

1. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M..  (2005)  Activity-based probes that target diverse cysteine protease families.,  1  (1): [PMID:16407991] [10.1038/nchembio707]

Source

Source(1):

• Scientific Literature