(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)propanoic acid

• ChemBase ID: 212498
• Molecular Formular: C29H23ClN4O5
• Molecular Mass: 542.96972
• Monoisotopic Mass: 542.13569754
• 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)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C29H23ClN4O5/c1-15(28(37)38)31-26(35)19-10-3-5-12-22(19)34-27(36)23-14-20-18-9-2-4-11-21(18)32-24(20)25(33(23)29(34)39)16-7-6-8-17(30)13-16/h2-13,15,23,25,32H,14H2,1H3,(H,31,35)(H,37,38)/t15-,23-,25?/m0/s1
• InChIKey: JCNLHCQPZWWHQO-GURGCWBUSA-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)propanoic 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)propanoic acid

Database IDs

• PubChem SID: 164268408
• PubChem CID: 16404494

CALCULATED PROPERTIES

• Acid pKa: 3.1301446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8168844
• LogD (pH = 7.4): 0.7025731
• Log P: 4.15952
• Molar Refractivity: 142.8898 cm^3
• Polarizability: 55.61637 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds