Molecule ID: 9920324

IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butanediamide

Description: The molecule is a sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3 It is a polypeptide and a peptidyl amide.

SMILES: CC[C@H](C)[C@H](N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCSC)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C)N)C(O)=NCC(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](CCCCN)C(=N)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch2][#Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][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][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][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][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=N][O]

InChI: InChI=1S/C80H139N23O17S/c1-12-47(8)67(80(120)91-42-65(106)94-55(27-17-21-32-83)72(112)99-58(35-44(2)3)75(115)92-49(10)70(110)89-41-64(105)93-53(68(87)108)25-15-19-30-81)103-66(107)43-90-71(111)54(26-16-20-31-82)95-76(116)60(37-46(6)7)100-74(114)57(29-34-121-11)97-79(119)62(39-63(86)104)102-73(113)56(28-18-22-33-84)96-78(118)61(38-50-40-88-52-24-14-13-23-51(50)52)101-77(117)59(36-45(4)5)98-69(109)48(9)85/h13-14,23-24,40,44-49,53-62,67,88H,12,15-22,25-39,41-43,81-85H2,1-11H3,(H2,86,104)(H2,87,108)(H,89,110)(H,90,111)(H,91,120)(H,92,115)(H,93,105)(H,94,106)(H,95,116)(H,96,118)(H,97,119)(H,98,109)(H,99,112)(H,100,114)(H,101,117)(H,102,113)(H,103,107)/t47-,48-,49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-/m0/s1

Molecular Properties:
- Polar Surface Area: 694.0 Ų
- LogP: -1.2