(2S)-N-butyl-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: 213772
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H28N4O3/c1-3-4-13-27-24(31)15(2)28-25(32)21-14-19-16-9-7-8-12-20(16)29-22(19)23-17-10-5-6-11-18(17)26(33)30(21)23/h5-12,15,21,23,29H,3-4,13-14H2,1-2H3,(H,27,31)(H,28,32)/t15-,21-,23?/m0/s1
• InChIKey: DNQUTTHKHKFATN-FRYKHAALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-butyl-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-butyl-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: 164269682
• PubChem CID: 16405200

CALCULATED PROPERTIES

• Acid pKa: 12.487379
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7594104
• LogD (pH = 7.4): 2.7594073
• Log P: 2.7594104
• Molar Refractivity: 125.7606 cm^3
• Polarizability: 49.159843 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds