(2S)-N-cyclohexyl-4-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: 214175
• Molecular Formular: C31H36N4O3
• Molecular Mass: 512.64254
• Monoisotopic Mass: 512.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NC1CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H36N4O3/c1-18(2)16-25(29(36)32-19-10-4-3-5-11-19)34-30(37)26-17-23-20-12-8-9-15-24(20)33-27(23)28-21-13-6-7-14-22(21)31(38)35(26)28/h6-9,12-15,18-19,25-26,28,33H,3-5,10-11,16-17H2,1-2H3,(H,32,36)(H,34,37)/t25-,26-,28?/m0/s1
• InChIKey: JNEHHCUQQUGKSW-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-4-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-cyclohexyl-4-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: 164270085
• PubChem CID: 16405292

CALCULATED PROPERTIES

• Acid pKa: 12.529722
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.488892
• LogD (pH = 7.4): 4.488889
• Log P: 4.488892
• Molar Refractivity: 146.5748 cm^3
• Polarizability: 57.643356 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds