(2S)-N-(butan-2-yl)-4-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}pentanamide

• ChemBase ID: 214498
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC(CC)C)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC(NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C)C
• InChI: InChI=1S/C29H34N4O3/c1-5-17(4)30-27(34)23(14-16(2)3)32-28(35)24-15-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(24)26/h6-13,16-17,23-24,26,31H,5,14-15H2,1-4H3,(H,30,34)(H,32,35)/t17?,23-,24-,26?/m0/s1
• InChIKey: PVGIVJHMYWKRAE-XOWRHKRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(butan-2-yl)-4-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}pentanamide
• IUPAC Traditional name: (2S)-4-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}-N-(sec-butyl)pentanamide

Database IDs

• PubChem SID: 164270408
• PubChem CID: 16405377

CALCULATED PROPERTIES

• Acid pKa: 12.533338
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9855268
• LogD (pH = 7.4): 3.9855242
• Log P: 3.985527
• Molar Refractivity: 139.252 cm^3
• Polarizability: 54.68832 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds