(2S)-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}-N-propylpropanamide

• ChemBase ID: 214430
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C25H26N4O3/c1-3-12-26-23(30)14(2)27-24(31)20-13-18-15-8-6-7-11-19(15)28-21(18)22-16-9-4-5-10-17(16)25(32)29(20)22/h4-11,14,20,22,28H,3,12-13H2,1-2H3,(H,26,30)(H,27,31)/t14-,20-,22?/m0/s1
• InChIKey: CFPVYVPWJQGPJO-HDCKCIJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-propylpropanamide
• IUPAC Traditional name: (2S)-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-propylpropanamide

Database IDs

• PubChem SID: 164270340
• PubChem CID: 16405357

CALCULATED PROPERTIES

• Acid pKa: 12.451367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3148417
• LogD (pH = 7.4): 2.3148384
• Log P: 2.3148417
• Molar Refractivity: 121.1596 cm^3
• Polarizability: 47.31761 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds