Molecule ID: 9811513

IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-[[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

Description: The molecule is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.

SMILES: CC(C)CC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@@H](CC(C)C)C(=O)C(=O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H](C)C(=O)O[C@@H]1C)[C@@H](C)O

SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][N][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][C][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C43H64N8O13/c1-20(2)15-27-35(55)36(56)42(62)49-28(16-21(3)4)38(58)48-30(19-31(44)53)37(57)45-23(7)43(63)64-25(9)34(41(61)47-27)51-40(60)33(24(8)52)50-39(59)29(46-32(54)17-22(5)6)18-26-13-11-10-12-14-26/h10-14,20-25,27-30,33-34,52H,15-19H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t23-,24-,25-,27+,28+,29+,30+,33+,34+/m1/s1

Molecular Properties:
- Polar Surface Area: 328.0 Ų
- LogP: 1.9