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]acetic acid

• ChemBase ID: 208325
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC(=O)O)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C21H24N4O5/c1-11(2)16(18(28)22-10-15(26)27)25-19(29)21(3)17-13(8-9-24(21)20(25)30)12-6-4-5-7-14(12)23-17/h4-7,11,16,23H,8-10H2,1-3H3,(H,22,28)(H,26,27)/t16-,21-/m0/s1
• InChIKey: VUACWNFGUQDTQU-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264235
• PubChem CID: 7093204

CALCULATED PROPERTIES

• Acid pKa: 3.5775478
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6630716
• LogD (pH = 7.4): -2.096805
• Log P: 1.2539381
• Molar Refractivity: 106.5619 cm^3
• Polarizability: 42.187298 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds