(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-(oxolan-2-ylmethyl)-3-phenylpropanamide

• ChemBase ID: 214594
• Molecular Formular: C33H32N4O4
• Molecular Mass: 548.63158
• Monoisotopic Mass: 548.24235552
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCC2OCCC2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C33H32N4O4/c38-31(34-19-21-11-8-16-41-21)27(17-20-9-2-1-3-10-20)36-32(39)28-18-25-22-12-6-7-15-26(22)35-29(25)30-23-13-4-5-14-24(23)33(40)37(28)30/h1-7,9-10,12-15,21,27-28,30,35H,8,11,16-19H2,(H,34,38)(H,36,39)/t21?,27-,28-,30?/m0/s1
• InChIKey: VLZHGHUMPZNFMC-UJUMDRELSA-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-(oxolan-2-ylmethyl)-3-phenylpropanamide
• 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-(oxolan-2-ylmethyl)-3-phenylpropanamide

Database IDs

• PubChem SID: 164270504
• PubChem CID: 16405398

CALCULATED PROPERTIES

• Acid pKa: 12.3415365
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5104268
• LogD (pH = 7.4): 3.5104225
• Log P: 3.5104268
• Molar Refractivity: 154.7607 cm^3
• Polarizability: 60.560684 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds