1-{2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl}piperidine-4-carboxylic acid

• ChemBase ID: 214794
• Molecular Formular: C33H30N4O6
• Molecular Mass: 578.6145
• Monoisotopic Mass: 578.2165347
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)N2CCC(C(=O)O)CC2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C33H30N4O6/c1-43-21-8-6-7-20(17-21)29-28-24(22-9-2-4-11-25(22)34-28)18-27-31(39)37(33(42)36(27)29)26-12-5-3-10-23(26)30(38)35-15-13-19(14-16-35)32(40)41/h2-12,17,19,27,29,34H,13-16,18H2,1H3,(H,40,41)/t27-,29?/m0/s1
• InChIKey: YNEKLTQTLQODKL-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(15S)-10-(3-methoxyphenyl)-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]benzoyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(15S)-10-(3-methoxyphenyl)-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]benzoyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164270704
• PubChem CID: 16405470

CALCULATED PROPERTIES

• Acid pKa: 3.856224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.999911
• LogD (pH = 7.4): 0.41217598
• Log P: 3.6478431
• Molar Refractivity: 157.2483 cm^3
• Polarizability: 61.050133 Å^3
• Polar Surface Area: 123.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds