(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-methylbutanoic acid

• ChemBase ID: 215138
• Molecular Formular: C31H27ClN4O5
• Molecular Mass: 571.02288
• Monoisotopic Mass: 570.16699766
• 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(C)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(C)C
• InChI: InChI=1S/C31H27ClN4O5/c1-16(2)25(30(39)40)34-28(37)20-11-4-6-13-23(20)36-29(38)24-15-21-19-10-3-5-12-22(19)33-26(21)27(35(24)31(36)41)17-8-7-9-18(32)14-17/h3-14,16,24-25,27,33H,15H2,1-2H3,(H,34,37)(H,39,40)/t24-,25-,27?/m0/s1
• InChIKey: CRJINZNPKBTKBE-MVAOMIMOSA-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-methylbutanoic 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-methylbutanoic acid

Database IDs

• PubChem SID: 164271048
• PubChem CID: 16405772

CALCULATED PROPERTIES

• Acid pKa: 3.2778935
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8431802
• LogD (pH = 7.4): 1.6163194
• Log P: 5.047015
• Molar Refractivity: 151.8854 cm^3
• Polarizability: 59.290382 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