(2S)-N-cyclopropyl-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: 214389
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CC2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NC1CC1
• InChI: InChI=1S/C25H24N4O3/c1-13(23(30)27-14-10-11-14)26-24(31)20-12-18-15-6-4-5-9-19(15)28-21(18)22-16-7-2-3-8-17(16)25(32)29(20)22/h2-9,13-14,20,22,28H,10-12H2,1H3,(H,26,31)(H,27,30)/t13-,20-,22?/m0/s1
• InChIKey: VMPZSFLGZUGSIO-RPGBRKHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-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-cyclopropyl-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: 164270299
• PubChem CID: 16405348

CALCULATED PROPERTIES

• Acid pKa: 12.380641
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9010758
• LogD (pH = 7.4): 1.9010719
• Log P: 1.901076
• Molar Refractivity: 119.0982 cm^3
• Polarizability: 46.58884 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds