SCS-C002321

3-butan-2-yl-9-(2-methylpropyl)-6,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Cyclic peptides

Chemical Structure

Structure of 3-butan-2-yl-9-(2-methylpropyl)-6,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

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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.

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Source Information

Marine fungus 2516 (NA)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Marine Species NA

South China Sea

Acta Scientiarum Naturalium Universitatis Sunyatseni, 2002, 41(4), 56-58.

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.6 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H40N4O4

Molecular Weight:

424.5860 Da

SMILES:

CCC(C)C1NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O

InChIKey:

                        ZUJKLCIZGOZZPY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H40N4O4/c1-9-14(8)18-22(30)25-16(12(4)5)20(28)23-15(10-11(2)3)19(27)24-17(13(6)7)21(29)26-18/h11-18H,9-10H2,1-8H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)

Calculated Properties

ALogP:

1.343 lipophilicity

TPSA:

116.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002321

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides

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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