SCS-C006262

cyclo(L-Pro-L-Ile)

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

Chemical Structure

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Source Information

Talaromyces sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species NA

South China Sea

DOI: 10.3390/md22120559 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.3 Da

Threshold ≤ 500

ALogP

0.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18N2O2

Molecular Weight:

210.2770 Da

SMILES:

CCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O

InChIKey:

                        ZDACRNZBFJOLTC-NPPUSCPJSA-N
                        
                    

InChI:

InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7?,8-,9-/m0/s1

Calculated Properties

ALogP:

0.522 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006262

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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