(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide

• ChemBase ID: 204222
• Molecular Formular: C25H40N4O4
• Molecular Mass: 460.6095
• Monoisotopic Mass: 460.30495578
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)NCc1c(OC)cccc1)C(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N
• InChI: InChI=1S/C25H40N4O4/c1-16(2)14-20(26)25(32)29-12-10-18(11-13-29)23(30)28-22(17(3)4)24(31)27-15-19-8-6-7-9-21(19)33-5/h6-9,16-18,20,22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1
• InChIKey: FBHIWKOAZFZGAX-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164260132
• PubChem CID: 16401088

CALCULATED PROPERTIES

• Acid pKa: 12.611966
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9518932
• LogD (pH = 7.4): 0.6632745
• Log P: 1.7234305
• Molar Refractivity: 128.2561 cm^3
• Polarizability: 50.42187 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds