(2R)-3-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]propanoic acid

• ChemBase ID: 208727
• Molecular Formular: C24H29N5O6
• Molecular Mass: 483.51696
• Monoisotopic Mass: 483.21178367
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](CC(=O)N)C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@@H](C(=O)O)CC(=O)N)C
• InChI: InChI=1S/C24H29N5O6/c1-12(2)10-17(20(31)27-16(21(32)33)11-18(25)30)29-22(34)24(3)19-14(8-9-28(24)23(29)35)13-6-4-5-7-15(13)26-19/h4-7,12,16-17,26H,8-11H2,1-3H3,(H2,25,30)(H,27,31)(H,32,33)/t16-,17+,24+/m1/s1
• InChIKey: ZLEALXAMZLVLPX-KCYKTTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-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]propanoic acid
• IUPAC Traditional name: (2R)-3-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]propanoic acid

Database IDs

• PubChem SID: 164264637
• PubChem CID: 16402394

CALCULATED PROPERTIES

• Acid pKa: 3.5702348
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.183497
• LogD (pH = 7.4): -2.6126342
• Log P: 0.74056274
• Molar Refractivity: 123.5914 cm^3
• Polarizability: 48.951107 Å^3
• Polar Surface Area: 165.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds