Molecule ID: 86289904

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]-3-methylbutanoyl]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-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 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](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)C(C)C

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][Branch2][#Branch1][=Branch2][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][C][Branch1][C][C][C]

InChI: InChI=1S/C69H98N14O16S/c1-8-38(5)57(82-67(96)58(39(6)9-2)81-60(89)46(71)30-42-24-26-44(84)27-25-42)66(95)75-48(22-15-16-28-70)61(90)73-35-54(85)80-56(37(3)4)65(94)77-49(31-41-18-11-10-12-19-41)62(91)76-50(32-43-34-72-47-21-14-13-20-45(43)47)63(92)78-51(33-55(86)87)68(97)83-29-17-23-53(83)64(93)74-40(7)59(88)79-52(36-100)69(98)99/h10-14,18-21,24-27,34,37-40,46,48-53,56-58,72,84,100H,8-9,15-17,22-23,28-33,35-36,70-71H2,1-7H3,(H,73,90)(H,74,93)(H,75,95)(H,76,91)(H,77,94)(H,78,92)(H,79,88)(H,80,85)(H,81,89)(H,82,96)(H,86,87)(H,98,99)/t38-,39-,40-,46-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1

Molecular Properties:
- Polar Surface Area: 475.0 Ų
- LogP: -1.5