Molecule ID: 90659133

IUPAC Name: (2S)-2-[[(3S)-3-azaniumyl-4-[[(2S)-1-[[(1S)-1-carboxylato-3-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]amino]-3-oxopropyl]amino]-4-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

Description: The molecule is a zwitterion derived from (beta-Asp-Arg)n. Major microspecies at pH 7.3. It is a tautomer of a cyanophycin macromolecule.

SMILES: N=C(N)NCCC[C@H](N=C(O)C[C@H](N=C(O)[C@H](CC(O)=N[C@@H](CCCNC(=N)N)C(=O)O)N=C(O)[C@@H](N)CC(O)=N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O)C(=O)O

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

InChI: InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t13-,14-,15-,16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 532.0 Ų
- LogP: -7.9