Calpinactam
AlkaPlorer ID: AK076763
Synonym: 'Calpinactam'
IUPAC Name: (4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Structure
SMILES: CC[C@H](C)[C@@H](N=C(O)[C@@H](CCC(=O)O)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@H]1CCCCN=C1O
InChI: InChI=1S/C38H57N9O8/c1-5-23(4)32(38(55)44-27-13-9-10-16-41-34(27)51)47-35(52)28(14-15-31(48)49)43-37(54)30(19-25-20-40-21-42-25)46-36(53)29(17-22(2)3)45-33(50)26(39)18-24-11-7-6-8-12-24/h6-8,11-12,20-23,26-30,32H,5,9-10,13-19,39H2,1-4H3,(H,40,42)(H,41,51)(H,43,54)(H,44,55)(H,45,50)(H,46,53)(H,47,52)(H,48,49)/t23-,26+,27-,28+,29-,30-,32+/m0/s1
InChIKey: GPDRWULXOJRYOR-XHGFRBTRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mortierella alpina | Mortierella | Mortierellaceae | Mortierellales | Mortierellomycetes | Mucoromycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 767.9289999999997
TPSA？: 287.54
MolLogP？: 5.245100000000007
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 12.5 | ug.mL-1 | 10.1016/j.ejmech.2011.12.029 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | MIC | 0.78 | ug.mL-1 | 10.1016/j.bmcl.2012.09.069 |