(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 798564
• Molecular Formular: C16H22N6O4
• Molecular Mass: 362.38368
• Monoisotopic Mass: 362.17025321
• SMILES: N1[C@@H](CCC1=O)C(=O)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N)Cc1[nH]ccn1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]ccn1
• InChI: InChI=1S/C16H22N6O4/c17-14(24)11-2-1-7-22(11)16(26)10(8-12-18-5-6-19-12)21-15(25)9-3-4-13(23)20-9/h5-6,9-11H,1-4,7-8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t9-,10-,11-/m0/s1
• InChIKey: BSAPSHRFTPLHGL-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: (2s)-n-((2s)-1-((2s)-2-carbamoylpyrrolidin-1-yl)-3-(1h-imidazol-2-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• CAS Number: 24305-27-9

CALCULATED PROPERTIES

• Acid pKa: 11.152017
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.7200937
• LogD (pH = 7.4): -2.9861147
• Log P: -2.9376104
• Molar Refractivity: 89.0391 cm^3
• Polarizability: 34.63006 Å^3
• Polar Surface Area: 150.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%