(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 313013
• Molecular Formular: C25H34N6O3S
• Molecular Mass: 498.64086
• Monoisotopic Mass: 498.24130998
• SMILES: s1nnc(c1NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC)C)C1CCCCC1)c1ccccc1
• Canonical SMILES: CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1c1ccccc1)C1CCCCC1)C
• InChI: InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
• InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide
• Synonyms: GDC-0152

Database IDs

• CAS Number: 873652-48-3

CALCULATED PROPERTIES

• Acid pKa: 9.509633
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.16812262
• LogD (pH = 7.4): 1.8063105
• Log P: 2.7649896
• Molar Refractivity: 135.0516 cm^3
• Polarizability: 53.21978 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: IAP

Product Information

• Salt Data: Free Base