(2S)-N-[(4-chlorophenyl)methyl]-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: 213621
• Molecular Formular: C31H29ClN4O3
• Molecular Mass: 541.03996
• Monoisotopic Mass: 540.19281849
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C31H29ClN4O3/c1-17(2)26(30(38)33-16-18-11-13-19(32)14-12-18)35-29(37)25-15-23-20-7-5-6-10-24(20)34-27(23)28-21-8-3-4-9-22(21)31(39)36(25)28/h3-14,17,25-26,28,34H,15-16H2,1-2H3,(H,33,38)(H,35,37)/t25-,26-,28?/m0/s1
• InChIKey: MLVDUYSTMFMLEP-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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: 164269531
• PubChem CID: 16405144

CALCULATED PROPERTIES

• Acid pKa: 11.840663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.651524
• LogD (pH = 7.4): 4.6515102
• Log P: 4.6515245
• Molar Refractivity: 150.3 cm^3
• Polarizability: 58.77047 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers, Diastereomers
• Classification: Derivatives & analogs of Natural Compounds