(2S)-3-hydroxy-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)butanoic acid

• ChemBase ID: 215607
• Molecular Formular: C31H28N4O7
• Molecular Mass: 568.57662
• Monoisotopic Mass: 568.19579926
• 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(O)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)C(O)C
• InChI: InChI=1S/C31H28N4O7/c1-16(36)25(30(39)40)33-28(37)20-8-4-6-10-23(20)35-29(38)24-15-21-19-7-3-5-9-22(19)32-26(21)27(34(24)31(35)41)17-11-13-18(42-2)14-12-17/h3-14,16,24-25,27,32,36H,15H2,1-2H3,(H,33,37)(H,39,40)/t16?,24-,25-,27?/m0/s1
• InChIKey: GHHJKYMMPLYQAF-SKRPHMHZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271517
• PubChem CID: 16406179

CALCULATED PROPERTIES

• Acid pKa: 3.1098447
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.40595642
• LogD (pH = 7.4): -0.69253933
• Log P: 2.767469
• Molar Refractivity: 150.5107 cm^3
• Polarizability: 58.7362 Å^3
• Polar Surface Area: 152.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers, Diastereomers
• Classification: Derivatives & analogs of Natural Compounds