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

• ChemBase ID: 215492
• Molecular Formular: C33H31N5O6
• Molecular Mass: 593.62914
• Monoisotopic Mass: 593.22743374
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)N)C(=O)O)cccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H31N5O6/c1-17(2)18-11-13-19(14-12-18)29-28-22(20-7-3-5-9-23(20)35-28)15-26-31(41)38(33(44)37(26)29)25-10-6-4-8-21(25)30(40)36-24(32(42)43)16-27(34)39/h3-14,17,24,26,29,35H,15-16H2,1-2H3,(H2,34,39)(H,36,40)(H,42,43)/t24-,26-,29?/m0/s1
• InChIKey: NIVVVXSDRYUPGY-DCGIVOCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271402
• PubChem CID: 16406073

CALCULATED PROPERTIES

• Acid pKa: 3.105009
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.985734
• LogD (pH = 7.4): -0.10898915
• Log P: 3.3517299
• Molar Refractivity: 160.1334 cm^3
• Polarizability: 62.240425 Å^3
• Polar Surface Area: 165.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds