Molecule ID: 11854202

IUPAC Name: (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Description: The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. It is a member of pyrazoles, a member of isoquinolines, a non-proteinogenic L-alpha-amino acid, a dichlorobenzene and a member of phenylureas.

SMILES: CC(C)(C)c1cc(NC(O)=Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1

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

InChI: InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 2.5