(2S)-3-carbamoyl-2-[(2S)-3-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]butanamido]propanoic acid

• ChemBase ID: 208959
• Molecular Formular: C23H27N5O6
• Molecular Mass: 469.49038
• Monoisotopic Mass: 469.19613361
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C23H27N5O6/c1-11(2)17(19(30)26-15(20(31)32)10-16(24)29)28-21(33)23(3)18-13(8-9-27(23)22(28)34)12-6-4-5-7-14(12)25-18/h4-7,11,15,17,25H,8-10H2,1-3H3,(H2,24,29)(H,26,30)(H,31,32)/t15-,17-,23-/m0/s1
• InChIKey: URUIEQUZIRSXKL-YGJVYZRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-[(2S)-3-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]butanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-carbamoyl-2-[(2S)-3-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]butanamido]propanoic acid

Database IDs

• PubChem SID: 164264869
• PubChem CID: 16402521

CALCULATED PROPERTIES

• Acid pKa: 3.5167675
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6016014
• LogD (pH = 7.4): -2.9963627
• Log P: 0.37394783
• Molar Refractivity: 118.9134 cm^3
• Polarizability: 47.119488 Å^3
• Polar Surface Area: 165.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds