117442-38-3
AlkaPlorer ID: AK028923
Synonym: None
IUPAC Name: N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
Structure
SMILES: N=C1NC=C([C@H]2[C@H](CNC(=O)C3=CC=CN3)[C@@H](CNC(=O)C3=CC(Br)=CN3)[C@@H]2C2=CNC(=N)N2)N1
InChI: InChI=1S/C22H25BrN10O2/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33)/t11-,12-,17-,18-/m1/s1
InChIKey: OHXDZYOSEDUXGN-GWIYSAMLSA-N
Reference
New Bromopyrrole Alkaloids from the Indopacific Sponge <i>Agelas nakamurai</i>
PubChem CID: 14840691
LOTUS: LTS0172034
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas conifera | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 541.4140000000001
TPSA？: 200.64
MolLogP？: 1.3500399999999997
Number of H-Donors: 10
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|