(2S)-N-(furan-2-ylmethyl)-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: 213891
• Molecular Formular: C29H28N4O4
• Molecular Mass: 496.55702
• Monoisotopic Mass: 496.2110554
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2occc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccco1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H28N4O4/c1-16(2)24(28(35)30-15-17-8-7-13-37-17)32-27(34)23-14-21-18-9-5-6-12-22(18)31-25(21)26-19-10-3-4-11-20(19)29(36)33(23)26/h3-13,16,23-24,26,31H,14-15H2,1-2H3,(H,30,35)(H,32,34)/t23-,24-,26?/m0/s1
• InChIKey: DODGIKBZQUJVDU-OKHNBNEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164269801
• PubChem CID: 16405229

CALCULATED PROPERTIES

• Acid pKa: 12.037107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1077263
• LogD (pH = 7.4): 3.1077175
• Log P: 3.1077263
• Molar Refractivity: 137.8861 cm^3
• Polarizability: 53.77426 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds