(2S)-N-(2-methoxyethyl)-3-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}butanamide

• ChemBase ID: 214291
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCOC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H30N4O4/c1-15(2)22(26(33)28-12-13-35-3)30-25(32)21-14-19-16-8-6-7-11-20(16)29-23(19)24-17-9-4-5-10-18(17)27(34)31(21)24/h4-11,15,21-22,24,29H,12-14H2,1-3H3,(H,28,33)(H,30,32)/t21-,22-,24?/m0/s1
• InChIKey: HKUFPGQNVOMVRJ-AJVCAZFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-3-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}butanamide
• IUPAC Traditional name: (2S)-N-(2-methoxyethyl)-3-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}butanamide

Database IDs

• PubChem SID: 164270201
• PubChem CID: 16405325

CALCULATED PROPERTIES

• Acid pKa: 12.370442
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.276031
• LogD (pH = 7.4): 2.276027
• Log P: 2.276031
• Molar Refractivity: 131.9261 cm^3
• Polarizability: 51.693913 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds