(2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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)-3-methylpentanoic acid

• ChemBase ID: 215081
• Molecular Formular: C32H29ClN4O5
• Molecular Mass: 585.04946
• Monoisotopic Mass: 584.18264773
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)C(CC)C)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H29ClN4O5/c1-3-17(2)26(31(40)41)35-29(38)21-12-5-7-14-24(21)37-30(39)25-16-22-20-11-4-6-13-23(20)34-27(22)28(36(25)32(37)42)18-9-8-10-19(33)15-18/h4-15,17,25-26,28,34H,3,16H2,1-2H3,(H,35,38)(H,40,41)/t17?,25-,26-,28?/m0/s1
• InChIKey: CAOOAFSWHQXVLI-UIQYBXEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164270991
• PubChem CID: 16405725

CALCULATED PROPERTIES

• Acid pKa: 3.3466346
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.353053
• LogD (pH = 7.4): 2.0757804
• Log P: 5.491584
• Molar Refractivity: 156.4864 cm^3
• Polarizability: 61.12818 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds