Molecule ID: 70678745

IUPAC Name: (2S,3R)-N-[(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]-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

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 EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a macrocycle.

SMILES: CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)Cc2ccccc2)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CC(C)C)N=C(O)C(=O)C1=O

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

InChI: InChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26-,27-,30+,31+,32+,33+,36+,37+/m1/s1

Molecular Properties:
- Polar Surface Area: 328.0 Ų
- LogP: 2.2