(2S)-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)-3-methylbutanoic acid

• ChemBase ID: 215087
• Molecular Formular: C34H34N4O5
• Molecular Mass: 578.65756
• Monoisotopic Mass: 578.25292021
• 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(C)C)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C34H34N4O5/c1-18(2)20-13-15-21(16-14-20)30-29-24(22-9-5-7-11-25(22)35-29)17-27-32(40)38(34(43)37(27)30)26-12-8-6-10-23(26)31(39)36-28(19(3)4)33(41)42/h5-16,18-19,27-28,30,35H,17H2,1-4H3,(H,36,39)(H,41,42)/t27-,28-,30?/m0/s1
• InChIKey: NBUZYRQZJYXQHY-SRBHEWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-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)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164270997
• PubChem CID: 16405730

CALCULATED PROPERTIES

• Acid pKa: 3.2778935
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4841447
• LogD (pH = 7.4): 2.257284
• Log P: 5.6879797
• Molar Refractivity: 161.2714 cm^3
• Polarizability: 62.853874 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds