2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)acetic acid

• ChemBase ID: 211606
• Molecular Formular: C31H28N4O5
• Molecular Mass: 536.57782
• Monoisotopic Mass: 536.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H28N4O5/c1-17(2)18-11-13-19(14-12-18)28-27-22(20-7-3-5-9-23(20)33-27)15-25-30(39)35(31(40)34(25)28)24-10-6-4-8-21(24)29(38)32-16-26(36)37/h3-14,17,25,28,33H,15-16H2,1-2H3,(H,32,38)(H,36,37)/t25-,28?/m0/s1
• InChIKey: MGKVVXLIPLCQHL-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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)acetic acid
• IUPAC Traditional name: ({2-[(15S)-10-(4-isopropylphenyl)-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)acetic acid

Database IDs

• PubChem SID: 164267516
• PubChem CID: 16403961

CALCULATED PROPERTIES

• Acid pKa: 3.0880642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8500292
• LogD (pH = 7.4): 0.76856184
• Log P: 4.23172
• Molar Refractivity: 147.7819 cm^3
• Polarizability: 57.332165 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds