(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-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: 214541
• Molecular Formular: C32H30ClFN4O3
• Molecular Mass: 573.0570032
• Monoisotopic Mass: 572.19904674
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2F)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1c(F)cccc1Cl)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H30ClFN4O3/c1-17(2)14-26(30(39)35-16-22-23(33)11-7-12-24(22)34)37-31(40)27-15-21-18-8-5-6-13-25(18)36-28(21)29-19-9-3-4-10-20(19)32(41)38(27)29/h3-13,17,26-27,29,36H,14-16H2,1-2H3,(H,35,39)(H,37,40)/t26-,27-,29?/m0/s1
• InChIKey: GJFMTUXDPHLDBC-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-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-[(2-chloro-6-fluorophenyl)methyl]-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: 164270451
• PubChem CID: 16405387

CALCULATED PROPERTIES

• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 11.380903
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.160841
• LogD (pH = 7.4): 5.160801
• Log P: 5.1608415
• Molar Refractivity: 155.1944 cm^3
• Polarizability: 60.283043 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds