(2S)-3-methyl-2-({2-[(15S)-10-(4-methylphenyl)-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)pentanoic acid

• ChemBase ID: 215555
• Molecular Formular: C33H32N4O5
• Molecular Mass: 564.63098
• Monoisotopic Mass: 564.23727014
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[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)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C33H32N4O5/c1-4-19(3)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)20-15-13-18(2)14-16-20/h5-16,19,26-27,29,34H,4,17H2,1-3H3,(H,35,38)(H,40,41)/t19?,26-,27-,29?/m0/s1
• InChIKey: DTYLTHCPSZXISP-FLKAPNPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({2-[(15S)-10-(4-methylphenyl)-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)pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-({2-[(15S)-10-(4-methylphenyl)-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)pentanoic acid

Database IDs

• PubChem SID: 164271465
• PubChem CID: 16406131

CALCULATED PROPERTIES

• Acid pKa: 3.3466346
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.26243
• LogD (pH = 7.4): 1.985157
• Log P: 5.4009604
• Molar Refractivity: 156.7228 cm^3
• Polarizability: 61.014614 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