Molecule ID: 183797

IUPAC Name: 2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid

Description: The molecule is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.

SMILES: N=C(N)c1ccc(CN=C(O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1

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

InChI: InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: -1.0