(2S)-N-hexyl-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: 214506
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C28H32N4O3/c1-3-4-5-10-15-29-26(33)17(2)30-27(34)23-16-21-18-11-8-9-14-22(18)31-24(21)25-19-12-6-7-13-20(19)28(35)32(23)25/h6-9,11-14,17,23,25,31H,3-5,10,15-16H2,1-2H3,(H,29,33)(H,30,34)/t17-,23-,25?/m0/s1
• InChIKey: NGMRWZYNKVRILD-WBOWKOBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-hexyl-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-hexyl-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: 164270416
• PubChem CID: 16405379

CALCULATED PROPERTIES

• Acid pKa: 12.552973
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6485476
• LogD (pH = 7.4): 3.648545
• Log P: 3.6485476
• Molar Refractivity: 134.9626 cm^3
• Polarizability: 52.845226 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds