Molecule ID: 447330

IUPAC Name: 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Description: The molecule is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.

SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)[C@@H](Cc2ccc(NC(=O)CSCCO)cc2)CN(CC(=O)O)CC1

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

InChI: InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1

Molecular Properties:
- Polar Surface Area: 237.0 Ų
- LogP: -9.4