(2S)-N-[2-(4-chlorophenyl)ethyl]-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}butanamide

• ChemBase ID: 214440
• Molecular Formular: C32H31ClN4O3
• Molecular Mass: 555.06654
• Monoisotopic Mass: 554.20846855
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H31ClN4O3/c1-18(2)27(31(39)34-16-15-19-11-13-20(33)14-12-19)36-30(38)26-17-24-21-7-5-6-10-25(21)35-28(24)29-22-8-3-4-9-23(22)32(40)37(26)29/h3-14,18,26-27,29,35H,15-17H2,1-2H3,(H,34,39)(H,36,38)/t26-,27-,29?/m0/s1
• InChIKey: NOTZIYOREYLAMU-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-chlorophenyl)ethyl]-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}butanamide
• IUPAC Traditional name: (2S)-N-[2-(4-chlorophenyl)ethyl]-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}butanamide

Database IDs

• PubChem SID: 164270350
• PubChem CID: 16405362

CALCULATED PROPERTIES

• Acid pKa: 12.134093
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.9401855
• LogD (pH = 7.4): 4.9401784
• Log P: 4.9401855
• Molar Refractivity: 155.055 cm^3
• Polarizability: 60.614414 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