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

• ChemBase ID: 214436
• Molecular Formular: C30H26N4O6
• Molecular Mass: 538.55064
• Monoisotopic Mass: 538.18523457
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CO)cccc1
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H26N4O6/c1-16-10-12-17(13-11-16)26-25-20(18-6-2-4-8-21(18)31-25)14-24-28(37)34(30(40)33(24)26)23-9-5-3-7-19(23)27(36)32-22(15-35)29(38)39/h2-13,22,24,26,31,35H,14-15H2,1H3,(H,32,36)(H,38,39)/t22-,24-,26?/m0/s1
• InChIKey: HJYKWKRFGKMJFH-RLANRKKRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270346
• PubChem CID: 16405360

CALCULATED PROPERTIES

• Acid pKa: 3.0345504
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.590992
• LogD (pH = 7.4): -0.44836017
• Log P: 3.0219867
• Molar Refractivity: 144.6699 cm^3
• Polarizability: 56.128166 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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