(2S)-4-carbamoyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase ID: 211926
• Molecular Formular: C24H42N4O7
• Molecular Mass: 498.61288
• Monoisotopic Mass: 498.3053497
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)C(CC)C)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H42N4O7/c1-6-14(2)19(28-23(34)35-24(3,4)5)21(31)26-13-15-7-9-16(10-8-15)20(30)27-17(22(32)33)11-12-18(25)29/h14-17,19H,6-13H2,1-5H3,(H2,25,29)(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t14?,15-,16-,17-,19-/m0/s1
• InChIKey: OTQLGYPCGBVSIL-RLPWBTOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164267836
• PubChem CID: 16404157

CALCULATED PROPERTIES

• Acid pKa: 3.949251
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.25571984
• LogD (pH = 7.4): -1.8848833
• Log P: 1.3025988
• Molar Refractivity: 127.5807 cm^3
• Polarizability: 50.378113 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds