Molecule ID: 146170775

IUPAC Name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

Description: The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([O-])cc1)C(C)C)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/p-1/t20-,23-,24-,25-,26-,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: 0.6