tert-butyl N-[(2S)-1-{4-[(2S)-2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carbonyl]piperidin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 202465
• Molecular Formular: C28H42N4O5S
• Molecular Mass: 546.72188
• Monoisotopic Mass: 546.28759146
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC2)[C@H](C(=O)Nc2ccc(cc2)C)CCC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H42N4O5S/c1-19-8-10-21(11-9-19)29-24(33)23-7-6-15-32(23)25(34)20-12-16-31(17-13-20)26(35)22(14-18-38-5)30-27(36)37-28(2,3)4/h8-11,20,22-23H,6-7,12-18H2,1-5H3,(H,29,33)(H,30,36)/t22-,23-/m0/s1
• InChIKey: BPHSEIZLGUTRAA-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-{4-[(2S)-2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carbonyl]piperidin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-{4-[(2S)-2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carbonyl]piperidin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164258375
• PubChem CID: 16400170

CALCULATED PROPERTIES

• Acid pKa: 13.262556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.962204
• LogD (pH = 7.4): 2.962204
• Log P: 2.9622045
• Molar Refractivity: 150.7615 cm^3
• Polarizability: 57.91743 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds