Molecule ID: 86289905

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

Description: The molecule is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Leu-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34166[24-35] fragment of mating hormone A-factor 2 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(O)=N[C@@H](CS)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][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][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]

InChI: InChI=1S/C70H100N14O16S/c1-8-39(5)58(83-68(97)59(40(6)9-2)82-61(90)47(72)31-43-24-26-45(85)27-25-43)67(96)77-49(22-15-16-28-71)62(91)74-36-56(86)76-50(30-38(3)4)63(92)78-51(32-42-18-11-10-12-19-42)64(93)79-52(33-44-35-73-48-21-14-13-20-46(44)48)65(94)80-53(34-57(87)88)69(98)84-29-17-23-55(84)66(95)75-41(7)60(89)81-54(37-101)70(99)100/h10-14,18-21,24-27,35,38-41,47,49-55,58-59,73,85,101H,8-9,15-17,22-23,28-34,36-37,71-72H2,1-7H3,(H,74,91)(H,75,95)(H,76,86)(H,77,96)(H,78,92)(H,79,93)(H,80,94)(H,81,89)(H,82,90)(H,83,97)(H,87,88)(H,99,100)/t39-,40-,41-,47-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 475.0 Ų
- LogP: -1.2