(2S)-N-(2-methoxyethyl)-3-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: 214432
• 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)NCCOC)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H32N4O4/c1-4-16(2)23(27(34)29-13-14-36-3)31-26(33)22-15-20-17-9-7-8-12-21(17)30-24(20)25-18-10-5-6-11-19(18)28(35)32(22)25/h5-12,16,22-23,25,30H,4,13-15H2,1-3H3,(H,29,34)(H,31,33)/t16?,22-,23-,25?/m0/s1
• InChIKey: YFBJUDWSYFDFDE-YLUPUGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-3-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-methoxyethyl)-3-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: 164270342
• PubChem CID: 16405358

CALCULATED PROPERTIES

• Acid pKa: 12.399745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7205997
• LogD (pH = 7.4): 2.7205958
• Log P: 2.7206
• Molar Refractivity: 136.5271 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