(2S)-N-[(2-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}pentanamide

• ChemBase ID: 215147
• 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)NCc2c(Cl)cccc2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccccc1Cl)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H31ClN4O3/c1-3-18(2)27(31(39)34-17-19-10-4-8-14-24(19)33)36-30(38)26-16-23-20-11-7-9-15-25(20)35-28(23)29-21-12-5-6-13-22(21)32(40)37(26)29/h4-15,18,26-27,29,35H,3,16-17H2,1-2H3,(H,34,39)(H,36,38)/t18?,26-,27-,29?/m0/s1
• InChIKey: SDTBZHHFNRFKTE-AAPCLKOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-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}pentanamide
• IUPAC Traditional name: (2S)-N-[(2-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}pentanamide

Database IDs

• PubChem SID: 164271057
• PubChem CID: 16405779

CALCULATED PROPERTIES

• Acid pKa: 11.873225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.0960927
• LogD (pH = 7.4): 5.0960803
• Log P: 5.096093
• Molar Refractivity: 154.901 cm^3
• Polarizability: 60.617046 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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