Molecule ID: 70678772

IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide

Description: The molecule is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.

SMILES: CCCC(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@@H](CCCCN)C(O)=N[C@@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(O)=N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C

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

InChI: InChI=1S/C46H73BrN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27-,30+,31-,32+,35-,36+,37+,38+,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 268.0 Ų
- LogP: 4.2