(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

• ChemBase ID: 5652
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1([C@@H](CCC1)CN)C(=O)[C@@H](N)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: NC[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N
• InChI: InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
• InChIKey: MUUVLSCVDXKQQV-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• Synonyms: 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE

Database IDs

• PubChem SID: 160969079; 99444495
• PubChem CID: 5459374

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.299152
• LogD (pH = 7.4): -0.42115787
• Log P: 2.0338306
• Molar Refractivity: 97.0291 cm^3
• Polarizability: 39.620056 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.69
• LOG S: -3.69
• Solubility (Water): 6.66e-02 g/l

DETAILS

DrugBank - DB08024

Drug information: experimental