SCS-C006033

dipeptide

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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Download: SDF SMILES

Source Information

[Malbranchea] circinata (NA)

Original source name: Malbranchea circinata SDU050 | M. circinata

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Onygenales Family Malbrancheaceae Genus Malbranchea Species [Malbranchea] circinata

South China Sea · 3448 m

DOI: 10.3390/md23010050 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

283.3 Da

Threshold ≤ 500

ALogP

1.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H17N3O2

Molecular Weight:

283.3310 Da

SMILES:

O=C1N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCC[C@@H]12

InChIKey:

                        OAUYQLJZHZRZSL-KBPBESRZSA-N
                        
                    

InChI:

InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)9-11-8-10-4-1-2-5-12(10)17-11/h1-2,4-5,8,13-14,17H,3,6-7,9H2,(H,18,20)/t13-,14-/m0/s1

Calculated Properties

ALogP:

1.200 lipophilicity

TPSA:

65.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006033

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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