(2S)-N-[2-(4-methoxyphenyl)ethyl]-4-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}pentanamide

• ChemBase ID: 214004
• Molecular Formular: C34H36N4O4
• Molecular Mass: 564.67404
• Monoisotopic Mass: 564.27365565
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C34H36N4O4/c1-20(2)18-28(32(39)35-17-16-21-12-14-22(42-3)15-13-21)37-33(40)29-19-26-23-8-6-7-11-27(23)36-30(26)31-24-9-4-5-10-25(24)34(41)38(29)31/h4-15,20,28-29,31,36H,16-19H2,1-3H3,(H,35,39)(H,37,40)/t28-,29-,31?/m0/s1
• InChIKey: WTKPXYVYKIXQDQ-MYABOAQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-4-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}pentanamide
• IUPAC Traditional name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-4-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}pentanamide

Database IDs

• PubChem SID: 164269914
• PubChem CID: 16405251

CALCULATED PROPERTIES

• Acid pKa: 12.350345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.5450845
• LogD (pH = 7.4): 4.54508
• Log P: 4.5450845
• Molar Refractivity: 161.3914 cm^3
• Polarizability: 63.117424 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds