SCS-C004377

brevibactin B

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids | Small peptides Class: Dipeptides | Simple diketopiperazine alkaloids

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Brevibacterium sp. (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micrococcales Family Brevibacteriaceae Genus Brevibacterium Species NA

South China Sea

DOI: 10.1080/14786419.2015.1026340 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

182.2 Da

Threshold ≤ 500

ALogP

0.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H14N2O2

Molecular Weight:

182.2230 Da

SMILES:

C/C=C1\NC(=O)[C@@H](C(C)C)NC1=O

InChIKey:

                        IXFLEFDZLCPNHB-FXXDRWHHSA-N
                        
                    

InChI:

InChI=1S/C9H14N2O2/c1-4-6-8(12)11-7(5(2)3)9(13)10-6/h4-5,7H,1-3H3,(H,10,13)(H,11,12)/b6-4-/t7-/m1/s1

Calculated Properties

ALogP:

0.161 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004377

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids Small peptides

NPClassifier Class:

Dipeptides Simple diketopiperazine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27243

Biological Activity Data

No bioactivity data available for this compound.

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