(2S)-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-phenyl-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase ID: 214837
• 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)NCCCOC(C)C)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)C
• InChI: InChI=1S/C34H36N4O4/c1-21(2)42-18-10-17-35-32(39)28(19-22-11-4-3-5-12-22)37-33(40)29-20-26-23-13-8-9-16-27(23)36-30(26)31-24-14-6-7-15-25(24)34(41)38(29)31/h3-9,11-16,21,28-29,31,36H,10,17-20H2,1-2H3,(H,35,39)(H,37,40)/t28-,29-,31?/m0/s1
• InChIKey: FAJZBIODONYILL-MYABOAQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-phenyl-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: (2S)-N-(3-isopropoxypropyl)-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: 164270747
• PubChem CID: 16405508

CALCULATED PROPERTIES

• Acid pKa: 12.423462
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8782048
• LogD (pH = 7.4): 3.8782012
• Log P: 3.878205
• Molar Refractivity: 161.5823 cm^3
• Polarizability: 63.13451 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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