(2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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-hydroxybutanoic acid

• ChemBase ID: 215175
• Molecular Formular: C30H25ClN4O6
• Molecular Mass: 572.9957
• Monoisotopic Mass: 572.14626222
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)C(O)C)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C30H25ClN4O6/c1-15(36)24(29(39)40)33-27(37)19-10-3-5-12-22(19)35-28(38)23-14-20-18-9-2-4-11-21(18)32-25(20)26(34(23)30(35)41)16-7-6-8-17(31)13-16/h2-13,15,23-24,26,32,36H,14H2,1H3,(H,33,37)(H,39,40)/t15?,23-,24-,26?/m0/s1
• InChIKey: ZWCZZKQDONHMCA-ALNWZNNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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-hydroxybutanoic acid

Database IDs

• PubChem SID: 164271085
• PubChem CID: 16405801

CALCULATED PROPERTIES

• Acid pKa: 3.1098447
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1676724
• LogD (pH = 7.4): 0.069176614
• Log P: 3.529185
• Molar Refractivity: 148.8523 cm^3
• Polarizability: 58.097446 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds