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  3. (4Z,9Z)-5-methyl-1,3-dihydro-1,3,7-triazecine-2,6,8-trione

SCS-C005034

(4Z,9Z)-5-methyl-1,3-dihydro-1,3,7-triazecine-2,6,8-trione

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

Structure of (4Z,9Z)-5-methyl-1,3-dihydro-1,3,7-triazecine-2,6,8-trione
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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

Streptomyces coelicolor M1152 (NA)
Original source name: Streptomyces MST-115088|Streptomyces coelicolor M1152|Streptomyces scopuliridis|Streptomyces scopuliridis SCSIO ZJ46
Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces coelicolor
South China Sea
DOI: 10.1021/np500399v  · Journal of Natural Products
Streptomyces scopuliridis SCSIO ZJ46 (NA)
Original source name: Streptomyces MST-115088|Streptomyces coelicolor M1152|Streptomyces scopuliridis|Streptomyces scopuliridis SCSIO ZJ46
Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces scopuliridis
South China Sea
DOI: 10.1021/np500399v  · Journal of Natural Products
Streptomyces sp. (bacterium)
Original source name: Streptomyces MST-115088|Streptomyces coelicolor M1152|Streptomyces scopuliridis|Streptomyces scopuliridis SCSIO ZJ46
Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA
South China Sea
DOI: 10.1021/np500399v  · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight
682.8 Da
Threshold ≤ 500
ALogP
-0.11
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5

Chemical Properties

Molecular Formula:
C34H50N8O7
Molecular Weight:
682.8230 Da
SMILES:
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey:
CHWWXLHSWFFSCF-LEGRXYIASA-N
InChI:
InChI=1S/C34H50N8O7/c1-17(2)11-23-31(46)40-24(12-18(3)4)33(48)42-29(19(5)6)34(49)41-26(14-27(35)43)30(45)37-16-28(44)38-25(32(47)39-23)13-20-15-36-22-10-8-7-9-21(20)22/h7-10,15,17-19,23-26,29,36H,11-14,16H2,1-6H3,(H2,35,43)(H,37,45)(H,38,44)(H,39,47)(H,40,46)(H,41,49)(H,42,48)/t23-,24+,25-,26-,29-/m0/s1
Calculated Properties
ALogP:
-0.112 lipophilicity
TPSA:
233.48 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
7
Rotatable Bonds:
9
Ring Count:
3 (2 aromatic)
Chiral Centers:
5
Fsp³:
0.5588 fraction sp³ carbon

Database Information

Compound ID:
SCS-C005034
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD24452

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged