SCS-C002264

N,N'-(3,3'-diethyldicarbamate)-(4,4'-dimethyl)-diphenylurea

Chemical Structure

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Download: SDF SMILES

Source Information

actinomycete (actinomycete No.H75-11)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

Zhanjiang Mangrove

Chinese Journal of Marine Drugs, 2011, 30(2), 1-6.

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.2 Da

Threshold ≤ 500

ALogP

5.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H26N4O5

Molecular Weight:

414.1900 Da

SMILES:

CCOC(=O)Nc1cc(NC(=O)Nc2ccc(C)c(NC(=O)OCC)c2)ccc1C

InChIKey:

                        PBKHOAHMLMIYKD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H26N4O5/c1-5-29-20(27)24-17-11-15(9-7-13(17)3)22-19(26)23-16-10-8-14(4)18(12-16)25-21(28)30-6-2/h7-12H,5-6H2,1-4H3,(H,24,27)(H,25,28)(H2,22,23,26)

Calculated Properties

ALogP:

5.084 lipophilicity

TPSA:

117.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002264

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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