Molecule ID: 56927941

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

Description: The molecule is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. 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)CBr)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][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Br][C][=C][Ring1][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring2][Ring2]

InChI: InChI=1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t20-/m0/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: -8.6