(2S)-N-[(2-methoxyphenyl)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}propanamide

• ChemBase ID: 213987
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H28N4O4/c1-17(28(35)31-16-18-9-3-8-14-25(18)38-2)32-29(36)24-15-22-19-10-6-7-13-23(19)33-26(22)27-20-11-4-5-12-21(20)30(37)34(24)27/h3-14,17,24,27,33H,15-16H2,1-2H3,(H,31,35)(H,32,36)/t17-,24-,27?/m0/s1
• InChIKey: IUQKPEWTPWWDDM-QQGDBAFSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269897
• PubChem CID: 16405246

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.322551
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0023131
• LogD (pH = 7.4): 3.0023086
• Log P: 3.0023131
• Molar Refractivity: 142.9628 cm^3
• Polarizability: 55.744514 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds