(2R)-2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)propanoic acid

• ChemBase ID: 215639
• Molecular Formular: C32H30N4O5
• Molecular Mass: 550.6044
• Monoisotopic Mass: 550.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](C(=O)O)C)cccc1
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H30N4O5/c1-17(2)19-12-14-20(15-13-19)28-27-23(21-8-4-6-10-24(21)34-27)16-26-30(38)36(32(41)35(26)28)25-11-7-5-9-22(25)29(37)33-18(3)31(39)40/h4-15,17-18,26,28,34H,16H2,1-3H3,(H,33,37)(H,39,40)/t18-,26+,28?/m1/s1
• InChIKey: KFLSBOWSGYHNDA-CFMBMTDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)propanoic acid
• IUPAC Traditional name: (2R)-2-({2-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)propanoic acid

Database IDs

• PubChem SID: 164271549
• PubChem CID: 16406208

CALCULATED PROPERTIES

• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 3.1301446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4578488
• LogD (pH = 7.4): 1.3435376
• Log P: 4.800484
• Molar Refractivity: 152.2758 cm^3
• Polarizability: 59.17236 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds