N-[3-(1H-imidazol-1-yl)propyl]-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

• ChemBase ID: 217888
• Molecular Formular: C30H27N5O3
• Molecular Mass: 505.56708
• Monoisotopic Mass: 505.21138975
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCCn1cncc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)NCCCn1ccnc1
• InChI: InChI=1S/C30H27N5O3/c1-19(2)16-23-25(38-17-26(36)32-11-5-14-34-15-13-31-18-34)9-8-24-27(23)22-10-12-33-28-20-6-3-4-7-21(20)30(37)35(24)29(22)28/h3-4,6-10,12-13,15,18H,1,5,11,14,16-17H2,2H3,(H,32,36)
• InChIKey: MYKBXHGPNOJUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

Database IDs

• PubChem SID: 164273798
• PubChem CID: 16407877

CALCULATED PROPERTIES

• Acid pKa: 15.067273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.617183
• LogD (pH = 7.4): 3.0841892
• Log P: 3.152891
• Molar Refractivity: 144.6042 cm^3
• Polarizability: 58.93494 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds