N-cyclopentyl-4-[(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]benzamide

• ChemBase ID: 211453
• Molecular Formular: C32H30N4O4
• Molecular Mass: 534.605
• Monoisotopic Mass: 534.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C32H30N4O4/c1-40-23-10-6-7-20(17-23)29-28-25(24-11-4-5-12-26(24)34-28)18-27-31(38)35(32(39)36(27)29)22-15-13-19(14-16-22)30(37)33-21-8-2-3-9-21/h4-7,10-17,21,27,29,34H,2-3,8-9,18H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: VRCQNIQHMKDVEF-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[(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]benzamide
• IUPAC Traditional name: N-cyclopentyl-4-[(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]benzamide

Database IDs

• PubChem SID: 164267363
• PubChem CID: 16403878

CALCULATED PROPERTIES

• Acid pKa: 12.91811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.705757
• LogD (pH = 7.4): 4.705757
• Log P: 4.705758
• Molar Refractivity: 150.3829 cm^3
• Polarizability: 58.683548 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds