(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)-3-methylpentanoic acid

• ChemBase ID: 214915
• 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)C(CC)C)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C33H32N4O6/c1-4-18(2)27(32(40)41)35-30(38)22-10-6-8-12-25(22)37-31(39)26-17-23-21-9-5-7-11-24(21)34-28(23)29(36(26)33(37)42)19-13-15-20(43-3)16-14-19/h5-16,18,26-27,29,34H,4,17H2,1-3H3,(H,35,38)(H,40,41)/t18?,26-,27-,29?/m0/s1
• InChIKey: LOTHQIOSNMJAEY-AAPCLKOYSA-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)-3-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)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164270825
• PubChem CID: 16405577

CALCULATED PROPERTIES

• Acid pKa: 3.3466346
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5913372
• LogD (pH = 7.4): 1.3140644
• Log P: 4.729868
• Molar Refractivity: 158.1448 cm^3
• Polarizability: 61.774693 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds