(2S)-N-cyclohexyl-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: 213961
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NC1CCCCC1
• InChI: InChI=1S/C28H30N4O3/c1-16(26(33)30-17-9-3-2-4-10-17)29-27(34)23-15-21-18-11-7-8-14-22(18)31-24(21)25-19-12-5-6-13-20(19)28(35)32(23)25/h5-8,11-14,16-17,23,25,31H,2-4,9-10,15H2,1H3,(H,29,34)(H,30,33)/t16-,23-,25?/m0/s1
• InChIKey: AZTUDTFBUFNIOQ-PIWYPDOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-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-cyclohexyl-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: 164269871
• PubChem CID: 16405237

CALCULATED PROPERTIES

• Acid pKa: 12.488634
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.234782
• LogD (pH = 7.4): 3.234779
• Log P: 3.234782
• Molar Refractivity: 132.9012 cm^3
• Polarizability: 52.11477 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds