2-hydroxy-N-(1-{[(24Z)-21-[(5-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexaazatricyclo[24.2.1.0?,¹³]nonacosa-1(29),24,26-trien-15-yl]carbamoyl}-3-methylbutyl)-3-methylpentanamide
AlkaPlorer ID: AK163992
Synonym: None
IUPAC Name: 2-hydroxy-N-[(2R)-1-[[(2S,6S,9S,15S,21S,24E)-21-[(5-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
Structure
SMILES: CCC(C)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1CCCNC(=O)[C@H](CC2=CNC3=CC=C(O)C=C23)NC(=O)/C=C/C2=COC(=N2)[C@H](C)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C48H67N9O11/c1-8-27(6)40(60)45(65)56-36(20-26(4)5)43(63)54-34-11-9-17-49-42(62)37(21-29-23-50-33-15-14-31(58)22-32(29)33)53-39(59)16-13-30-24-68-47(52-30)28(7)51-46(66)41(61)35(19-25(2)3)55-44(64)38-12-10-18-57(38)48(34)67/h13-16,22-28,34-38,40,50,58,60H,8-12,17-21H2,1-7H3,(H,49,62)(H,51,66)(H,53,59)(H,54,63)(H,55,64)(H,56,65)/b16-13+/t27?,28-,34-,35-,36+,37-,38-,40?/m0/s1
InChIKey: NZZNQFNMUQEUQI-NZYAAZTHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 946.1159999999998
TPSA？: 294.25999999999993
MolLogP？: 2.203100000000008
Number of H-Donors: 9
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 25.0 | ug.mL-1 | 10.1021/np50103a011 |
| Candida albicans | Candida albicans | MIC | 50.0 | ug.mL-1 | 10.1021/np50103a011 |