(2S)-N-benzyl-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: 214266
• Molecular Formular: C32H32N4O3
• Molecular Mass: 520.62148
• Monoisotopic Mass: 520.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H32N4O3/c1-19(2)16-26(30(37)33-18-20-10-4-3-5-11-20)35-31(38)27-17-24-21-12-8-9-15-25(21)34-28(24)29-22-13-6-7-14-23(22)32(39)36(27)29/h3-15,19,26-27,29,34H,16-18H2,1-2H3,(H,33,37)(H,35,38)/t26-,27-,29?/m0/s1
• InChIKey: JNZJSDWPQLOXSZ-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-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-benzyl-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: 164270176
• PubChem CID: 16405319

CALCULATED PROPERTIES

• Acid pKa: 12.476406
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.4140944
• LogD (pH = 7.4): 4.4140916
• Log P: 4.4140944
• Molar Refractivity: 150.1732 cm^3
• Polarizability: 58.764496 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds