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

• ChemBase ID: 215622
• Molecular Formular: C33H32N4O6
• Molecular Mass: 580.63038
• Monoisotopic Mass: 580.23218476
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CC(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C33H32N4O6/c1-18(2)16-25(32(40)41)35-30(38)22-9-5-7-11-26(22)37-31(39)27-17-23-21-8-4-6-10-24(21)34-28(23)29(36(27)33(37)42)19-12-14-20(43-3)15-13-19/h4-15,18,25,27,29,34H,16-17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27-,29?/m0/s1
• InChIKey: FFLHZMDDPFCXPO-QJHPZVHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164271532
• PubChem CID: 16406193

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.516913
• LogD (pH = 7.4): 1.2369664
• Log P: 4.651914
• Molar Refractivity: 158.2218 cm^3
• Polarizability: 61.774696 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.3503292

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds