(2S)-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)-4-methylpentanoic acid

• ChemBase ID: 215485
• Molecular Formular: C35H36N4O5
• Molecular Mass: 592.68414
• Monoisotopic Mass: 592.26857027
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CC(C)C)cccc1
• Canonical SMILES: CC(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)C
• InChI: InChI=1S/C35H36N4O5/c1-19(2)17-27(34(42)43)37-32(40)24-10-6-8-12-28(24)39-33(41)29-18-25-23-9-5-7-11-26(23)36-30(25)31(38(29)35(39)44)22-15-13-21(14-16-22)20(3)4/h5-16,19-20,27,29,31,36H,17-18H2,1-4H3,(H,37,40)(H,42,43)/t27-,29-,31?/m0/s1
• InChIKey: WTFKFJGGZKCERU-DOEKRREGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-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)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164271395
• PubChem CID: 16406066

CALCULATED PROPERTIES

• Acid pKa: 3.3503292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.9195933
• LogD (pH = 7.4): 2.6396468
• Log P: 6.0545945
• Molar Refractivity: 165.9494 cm^3
• Polarizability: 64.695114 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds