(2S)-N-benzyl-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: 214647
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCc1ccccc1
• InChI: InChI=1S/C29H26N4O3/c1-17(27(34)30-16-18-9-3-2-4-10-18)31-28(35)24-15-22-19-11-7-8-14-23(19)32-25(22)26-20-12-5-6-13-21(20)29(36)33(24)26/h2-14,17,24,26,32H,15-16H2,1H3,(H,30,34)(H,31,35)/t17-,24-,26?/m0/s1
• InChIKey: CVBACQYGCXUIMW-OFBSEICMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-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-benzyl-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: 164270557
• PubChem CID: 16405408

CALCULATED PROPERTIES

• Acid pKa: 12.43302
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1599844
• LogD (pH = 7.4): 3.159981
• Log P: 3.1599846
• Molar Refractivity: 136.4996 cm^3
• Polarizability: 53.232933 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