(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}-3-phenyl-N-propylpropanamide

• ChemBase ID: 215644
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O3/c1-2-16-32-29(36)25(17-19-10-4-3-5-11-19)34-30(37)26-18-23-20-12-8-9-15-24(20)33-27(23)28-21-13-6-7-14-22(21)31(38)35(26)28/h3-15,25-26,28,33H,2,16-18H2,1H3,(H,32,36)(H,34,37)/t25-,26-,28?/m0/s1
• InChIKey: UXHFXBHPLBSSST-QIELNMHASA-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}-3-phenyl-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}-3-phenyl-N-propylpropanamide

Database IDs

• PubChem SID: 164271554
• PubChem CID: 16406213

CALCULATED PROPERTIES

• Acid pKa: 12.400065
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.971168
• LogD (pH = 7.4): 3.9711642
• Log P: 3.971168
• Molar Refractivity: 145.7786 cm^3
• Polarizability: 56.922398 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds