(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 214237
• Molecular Formular: C30H26N4O5
• Molecular Mass: 522.55124
• Monoisotopic Mass: 522.19031995
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2cc4c(OCO4)cc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H26N4O5/c1-16(28(35)31-14-17-10-11-24-25(12-17)39-15-38-24)32-29(36)23-13-21-18-6-4-5-9-22(18)33-26(21)27-19-7-2-3-8-20(19)30(37)34(23)27/h2-12,16,23,27,33H,13-15H2,1H3,(H,31,35)(H,32,36)/t16-,23-,27?/m0/s1
• InChIKey: WGQJDHGVFDLOAU-QCCRFBSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164270147
• PubChem CID: 16405310

CALCULATED PROPERTIES

• Acid pKa: 12.124016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.783218
• LogD (pH = 7.4): 2.7832108
• Log P: 2.783218
• Molar Refractivity: 142.2665 cm^3
• Polarizability: 55.69312 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds