Molecule ID: 146170777

IUPAC Name: (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-carboxylate

Description: The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1.

SMILES: CC(C)[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([O-])cc1)C(O)=N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

SELFIES: [C][C][Branch1][C][C][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][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/p-1/t19-,20-,21-,22-,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 227.0 Ų
- LogP: -0.4