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]acetic acid

• ChemBase ID: 210911
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC(=O)O)CC(C)C
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C22H26N4O5/c1-12(2)10-16(19(29)23-11-17(27)28)26-20(30)22(3)18-14(8-9-25(22)21(26)31)13-6-4-5-7-15(13)24-18/h4-7,12,16,24H,8-11H2,1-3H3,(H,23,29)(H,27,28)/t16-,22-/m0/s1
• InChIKey: RPGJWOKKMHWDTL-AOMKIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]acetic acid
• IUPAC Traditional name: [(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]acetic acid

Database IDs

• PubChem SID: 164266821
• PubChem CID: 16403551

CALCULATED PROPERTIES

• Acid pKa: 3.6399004
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2362987
• LogD (pH = 7.4): -1.7081429
• Log P: 1.620553
• Molar Refractivity: 111.2399 cm^3
• Polarizability: 44.021626 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds