(S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethyl-N-((S)-3-methyl-1-oxo-1-(phenethylamino)butan-2-yl)butanamide

ID: ALA4517311

PubChem CID: 122201579

Max Phase: Preclinical

Molecular Formula: C31H53N5O4

Molecular Weight: 559.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C31H53N5O4/c1-19(2)24(32-9)28(37)34-25(20(3)4)30(39)36(11)27(22(7)8)31(40)35(10)26(21(5)6)29(38)33-18-17-23-15-13-12-14-16-23/h12-16,19-22,24-27,32H,17-18H2,1-11H3,(H,33,38)(H,34,37)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  JBWATFYEBWYLFY-FWEHEUNISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4517311

   ---

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: 559.80

Molecular Weight (Monoisotopic): 559.4098

AlogP: 2.70

#Rotatable Bonds: 15

Polar Surface Area: 110.85

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: 8.90

CX LogP: 3.67

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: 0.10

References

1. Zhao L, Cai X, Kaiser M, Bode HB..  (2018)  Methionine-Containing Rhabdopeptide/Xenortide-like Peptides from Heterologous Expression of the Biosynthetic Gene Cluster kj12ABC in Escherichia coli.,  81  (10): [PMID:30302998] [10.1021/acs.jnatprod.8b00425]

Source

Source(1):

• Scientific Literature