Molecule ID: 20715918

IUPAC Name: 1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-[3-(diaminomethylideneamino)propyl]-4-oxoazetidine-2-carboxylic acid

Description: The molecule is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam.

SMILES: CC(C)(C)N=C(O)N1CCN(C(=O)N2C(=O)C(CCCNC(=N)N)C2C(=O)O)CC1

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

InChI: InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -1.9