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

• ChemBase ID: 214392
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCOC(C)C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C28H32N4O4/c1-16(2)36-14-8-13-29-26(33)17(3)30-27(34)23-15-21-18-9-6-7-12-22(18)31-24(21)25-19-10-4-5-11-20(19)28(35)32(23)25/h4-7,9-12,16-17,23,25,31H,8,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,23-,25?/m0/s1
• InChIKey: CJPOILWVIULFMZ-WBOWKOBNSA-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}-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}propanamide

Database IDs

• PubChem SID: 164270302
• PubChem CID: 16405349

CALCULATED PROPERTIES

• Acid pKa: 12.485359
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2218785
• LogD (pH = 7.4): 2.2218754
• Log P: 2.2218785
• Molar Refractivity: 136.9633 cm^3
• Polarizability: 53.535053 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds