(2S)-N-hexyl-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: 215001
• Molecular Formular: C34H36N4O3
• Molecular Mass: 548.67464
• Monoisotopic Mass: 548.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C34H36N4O3/c1-2-3-4-12-19-35-32(39)28(20-22-13-6-5-7-14-22)37-33(40)29-21-26-23-15-10-11-18-27(23)36-30(26)31-24-16-8-9-17-25(24)34(41)38(29)31/h5-11,13-18,28-29,31,36H,2-4,12,19-21H2,1H3,(H,35,39)(H,37,40)/t28-,29-,31?/m0/s1
• InChIKey: KWPRIYSXNYEDAX-MYABOAQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-hexyl-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-hexyl-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: 164270911
• PubChem CID: 16405655

CALCULATED PROPERTIES

• Acid pKa: 12.48299
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.304874
• LogD (pH = 7.4): 5.304871
• Log P: 5.304874
• Molar Refractivity: 159.5816 cm^3
• Polarizability: 62.455032 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds