(2S)-N-[(4-methoxyphenyl)methyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenylpropanamide

• ChemBase ID: 214453
• Molecular Formular: C36H32N4O4
• Molecular Mass: 584.66368
• Monoisotopic Mass: 584.24235552
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C36H32N4O4/c1-44-24-17-15-23(16-18-24)21-37-34(41)30(19-22-9-3-2-4-10-22)39-35(42)31-20-28-25-11-7-8-14-29(25)38-32(28)33-26-12-5-6-13-27(26)36(43)40(31)33/h2-18,30-31,33,38H,19-21H2,1H3,(H,37,41)(H,39,42)/t30-,31-,33?/m0/s1
• InChIKey: OFQWMESWISLLSP-KZNDPDLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenylpropanamide

Database IDs

• PubChem SID: 164270363
• PubChem CID: 16405369

CALCULATED PROPERTIES

• Acid pKa: 12.203063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.6586394
• LogD (pH = 7.4): 4.6586337
• Log P: 4.6586394
• Molar Refractivity: 167.5818 cm^3
• Polarizability: 65.349335 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds