None
AlkaPlorer ID: AK324730
Synonym: None
IUPAC Name: (2S)-2-[[(6S,9S,12R,15S,18S,19R)-9-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-6-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2R)-3,3-dimethyl-1-oxo-1-[(2S)-1-[[(2S)-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-2-yl]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropane-1-sulfonic acid
Structure
SMILES: CC(C)C[C@H]1N=C(O)[C@H](CCC(=N)O)N(C)C(=O)[C@@H](N[C@H](CS(=O)(=O)O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](CC2=CNC3=CC=CC=C23)C(O)=N[C@H](C(O)=N[C@@H](C(=O)[C@@H]2CCCN2C(O)=N[C@@H](CC2=CC=CC=C2)C(O)=N[C@H](C)C=O)C(C)(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC(=N)O)N=C1O
InChI: InChI=1S/C76H115N19O21S/c1-39(2)31-48-65(104)87-51(34-56(78)99)66(105)90-58(41(4)97)71(110)93(12)36-57(100)116-42(5)59(72(111)94(13)54(69(108)88-48)27-28-55(77)98)84-52(38-117(113,114)115)68(107)85-47(25-19-29-81-73(79)80)63(102)86-50(33-44-35-82-46-24-18-17-23-45(44)46)67(106)92-62(76(9,10)11)70(109)91-61(75(6,7)8)60(101)53-26-20-30-95(53)74(112)89-49(64(103)83-40(3)37-96)32-43-21-15-14-16-22-43/h14-18,21-24,35,37,39-42,47-54,58-59,61-62,82,84,97H,19-20,25-34,36,38H2,1-13H3,(H2,77,98)(H2,78,99)(H,83,103)(H,85,107)(H,86,102)(H,87,104)(H,88,108)(H,89,112)(H,90,105)(H,91,109)(H,92,106)(H4,79,80,81)(H,113,114,115)/t40-,41-,42-,47+,48-,49+,50-,51+,52-,53+,54+,58+,59+,61+,62-/m1/s1
InChIKey: LVWSEKKDMKUBCT-HPGOBMRJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1662.9349999999988
TPSA？: 650.0900000000003
MolLogP？: 5.55731
Number of H-Donors: 20
Number of H-Acceptors: 22
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus niger | Aspergillus niger | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Bacillus subtilis | Bacillus subtilis | MIC | 3.13 | ug.mL-1 | 10.1021/np50038a006 |
| Candida albicans | Candida albicans | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Enterococcus faecalis | Enterococcus faecalis | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Enterococcus faecium | Enterococcus faecium | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Escherichia coli | Escherichia coli | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Morganella morganii | Morganella morganii | MIC | 12.5 | ug.mL-1 | 10.1021/np50038a006 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Penicillium citrinum | Penicillium citrinum | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Proteus inconstans | Proteus inconstans | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Proteus mirabilis | Proteus mirabilis | MIC | 1.56 | ug.mL-1 | 10.1021/np50038a006 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Saccharomyces | Saccharomyces | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Serratia marcescens | Serratia marcescens | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | 100.0 | ug.mL-1 | 10.1021/np50038a006 |
| None | ADMET | Activity | nan | None | 10.1021/np50038a006 |