(2S)-N-[(4-methylphenyl)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: 214068
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H28N4O3/c1-17-11-13-19(14-12-17)16-31-28(35)18(2)32-29(36)25-15-23-20-7-5-6-10-24(20)33-26(23)27-21-8-3-4-9-22(21)30(37)34(25)27/h3-14,18,25,27,33H,15-16H2,1-2H3,(H,31,35)(H,32,36)/t18-,25-,27?/m0/s1
• InChIKey: UZXIVGQOVWQSSO-YZAZIPGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methylphenyl)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-[(4-methylphenyl)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: 164269978
• PubChem CID: 16405268

CALCULATED PROPERTIES

• Acid pKa: 12.478577
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.673406
• LogD (pH = 7.4): 3.6734028
• Log P: 3.673406
• Molar Refractivity: 141.5408 cm^3
• Polarizability: 54.998226 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds