(2S)-4-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanoic acid

• ChemBase ID: 209665
• Molecular Formular: C25H31N5O6
• Molecular Mass: 497.54354
• Monoisotopic Mass: 497.22743374
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(C)C
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C25H31N5O6/c1-13(2)12-18(21(32)28-17(22(33)34)8-9-19(26)31)30-23(35)25(3)20-15(10-11-29(25)24(30)36)14-6-4-5-7-16(14)27-20/h4-7,13,17-18,27H,8-12H2,1-3H3,(H2,26,31)(H,28,32)(H,33,34)/t17-,18-,25-/m0/s1
• InChIKey: WZLGEVBVEBGHTO-RPPIVITFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanoic acid

Database IDs

• PubChem SID: 164265575
• PubChem CID: 16402890

CALCULATED PROPERTIES

• Acid pKa: 3.626935
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.84015304
• LogD (pH = 7.4): -2.3042293
• Log P: 1.0292239
• Molar Refractivity: 128.3464 cm^3
• Polarizability: 50.783657 Å^3
• Polar Surface Area: 165.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds