(2S)-N-(2-methoxyethyl)-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}propanamide

• ChemBase ID: 211937
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCOC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C25H26N4O4/c1-14(23(30)26-11-12-33-2)27-24(31)20-13-18-15-7-5-6-10-19(15)28-21(18)22-16-8-3-4-9-17(16)25(32)29(20)22/h3-10,14,20,22,28H,11-13H2,1-2H3,(H,26,30)(H,27,31)/t14-,20-,22?/m0/s1
• InChIKey: BOBSNKWYXIJIFZ-HDCKCIJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-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
• IUPAC Traditional name: (2S)-N-(2-methoxyethyl)-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: 164267847
• PubChem CID: 16404159

CALCULATED PROPERTIES

• Acid pKa: 12.38057
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3885359
• LogD (pH = 7.4): 1.3885319
• Log P: 1.3885359
• Molar Refractivity: 122.9305 cm^3
• Polarizability: 48.012825 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds