{2-Methyl-1-[2-methyl-1-(3-methyl-1-{1-methyl-2-[1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethyl}-butylcarbamoyl)-propylcarbamoyl]-propyl}-carbamic acid tert-butyl ester

ID: ALA3392094

PubChem CID: 118725170

Max Phase: Preclinical

Molecular Formula: C32H61N5O6

Molecular Weight: 611.87

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H61N5O6/c1-18(2)14-15-33-28(39)23(10)34-25(38)17-22(9)24(16-19(3)4)35-29(40)26(20(5)6)36-30(41)27(21(7)8)37-31(42)43-32(11,12)13/h18-24,26-27H,14-17H2,1-13H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)(H,37,42)/t22-,23-,24-,26-,27-/m0/s1

Standard InChI Key:  XHAGYXYLFCHAMX-SNQOQQGOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392094

   ---

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: 611.87

Molecular Weight (Monoisotopic): 611.4622

AlogP: 3.90

#Rotatable Bonds: 17

Polar Surface Area: 154.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.52

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -0.27

References

1. Agarwal NS, Rich DH..  (1986)  Inhibition of cathepsin D by substrate analogues containing statine and by analogues of pepstatin.,  29  (12): [PMID:3783611] [10.1021/jm00162a015]

2. Agarwal NS, Rich DH..  (1986)  Inhibition of cathepsin D by substrate analogues containing statine and by analogues of pepstatin.,  29  (12): [PMID:3783611] [10.1021/jm00162a015]

Source

Source(1):

• Scientific Literature