Molecule ID: 56927934

IUPAC Name: methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

Description: The molecule is a nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is an oligopeptide, a peptide pheromone and a methyl ester.

SMILES: COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N=C(O)[C@H](CCSC)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@H](CCCCN)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C

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

InChI: InChI=1S/C67H102N10O13S2/c1-41(2)16-12-17-43(5)18-13-19-44(6)31-37-92-40-54(67(89)90-8)73-60(82)52(32-36-91-9)70-62(84)53(39-47-25-29-49(80)30-26-47)72-64(86)56-22-14-34-76(56)65(87)57(42(3)4)74-61(83)51(20-10-11-33-68)71-63(85)55-21-15-35-77(55)66(88)58(45(7)78)75-59(81)50(69)38-46-23-27-48(79)28-24-46/h16,18,23-31,42,45,50-58,78-80H,10-15,17,19-22,32-40,68-69H2,1-9H3,(H,70,84)(H,71,85)(H,72,86)(H,73,82)(H,74,83)(H,75,81)/b43-18+,44-31+/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1

Molecular Properties:
- Polar Surface Area: 405.0 Ų
- LogP: 6.9