Molecule ID: 56927935

IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

Description: The molecule is a polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is a polypeptide, a peptide hormone and a biomacromolecule.

SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(=N)O)N=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](CO)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](C)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)O

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch3][Ring1][=Branch1][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch2][S][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][=C][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][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][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C128H182N34O37/c1-61(2)47-80(148-111(183)83(49-68-23-13-11-14-24-68)149-115(187)88(57-99(172)173)147-105(177)65(8)142-108(180)81(154-121(193)101(133)66(9)164)51-70-33-37-73(166)38-34-70)109(181)143-77(29-19-43-138-127(134)135)106(178)141-64(7)104(176)146-82(52-71-35-39-74(167)40-36-71)110(182)144-78(41-42-95(129)168)107(179)158-92(60-163)118(190)150-85(53-72-59-140-76-28-18-17-27-75(72)76)112(184)151-87(55-97(131)170)117(189)160-103(67(10)165)123(195)155-84(50-69-25-15-12-16-26-69)116(188)159-102(63(5)6)122(194)156-90(56-98(132)171)125(197)162-46-22-32-94(162)120(192)153-89(58-100(174)175)114(186)145-79(30-20-44-139-128(136)137)124(196)161-45-21-31-93(161)119(191)152-86(54-96(130)169)113(185)157-91(126(198)199)48-62(3)4/h11-18,23-28,33-40,59,61-67,77-94,101-103,140,163-167H,19-22,29-32,41-58,60,133H2,1-10H3,(H2,129,168)(H2,130,169)(H2,131,170)(H2,132,171)(H,141,178)(H,142,180)(H,143,181)(H,144,182)(H,145,186)(H,146,176)(H,147,177)(H,148,183)(H,149,187)(H,150,190)(H,151,184)(H,152,191)(H,153,192)(H,154,193)(H,155,195)(H,156,194)(H,157,185)(H,158,179)(H,159,188)(H,160,189)(H,172,173)(H,174,175)(H,198,199)(H4,134,135,138)(H4,136,137,139)/t64-,65-,66+,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-/m0/s1

Molecular Properties:
- Polar Surface Area: 1170.0 Ų
- LogP: -8.4