tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-{[(1S)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)propan-2-yl]carbamate

• ChemBase ID: 199054
• Molecular Formular: C32H44N4O5
• Molecular Mass: 564.71556
• Monoisotopic Mass: 564.33117053
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C(C)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C32H44N4O5/c1-21(2)24-12-14-26(15-13-24)34-28(37)22(3)33-29(38)25-16-18-36(19-17-25)30(39)27(20-23-10-8-7-9-11-23)35-31(40)41-32(4,5)6/h7-15,21-22,25,27H,16-20H2,1-6H3,(H,33,38)(H,34,37)(H,35,40)/t22-,27-/m0/s1
• InChIKey: BYPFRZJREQRPCD-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-{[(1S)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-isopropylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

Database IDs

• PubChem SID: 164254964
• PubChem CID: 16399320

CALCULATED PROPERTIES

• Acid pKa: 12.528609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4260244
• LogD (pH = 7.4): 4.4260216
• Log P: 4.4260244
• Molar Refractivity: 159.7523 cm^3
• Polarizability: 61.468357 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds