Molecule ID: 86289585

IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanediamide

Description: The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.

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

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

InChI: InChI=1S/C72H127N19O15/c1-15-41(9)56(77)70(104)89-54(37-55(76)92)69(103)88-53(35-39(5)6)68(102)85-48(28-20-23-31-73)64(98)80-46(14)63(97)91-58(42(10)16-2)72(106)82-43(11)60(94)79-44(12)62(96)87-52(34-38(3)4)67(101)81-45(13)61(95)83-49(29-21-24-32-74)65(99)84-50(30-22-25-33-75)66(100)90-57(40(7)8)71(105)86-51(59(78)93)36-47-26-18-17-19-27-47/h17-19,26-27,38-46,48-54,56-58H,15-16,20-25,28-37,73-75,77H2,1-14H3,(H2,76,92)(H2,78,93)(H,79,94)(H,80,98)(H,81,101)(H,82,106)(H,83,95)(H,84,99)(H,85,102)(H,86,105)(H,87,96)(H,88,103)(H,89,104)(H,90,100)(H,91,97)/t41-,42-,43-,44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,56-,57-,58-/m0/s1

Molecular Properties:
- Polar Surface Area: 569.0 Ų
- LogP: 1.0