(2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-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}pentanamide

• ChemBase ID: 215112
• Molecular Formular: C33H34N4O4
• Molecular Mass: 550.64746
• Monoisotopic Mass: 550.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C33H34N4O4/c1-4-19(2)28(32(39)34-18-20-13-15-21(41-3)16-14-20)36-31(38)27-17-25-22-9-7-8-12-26(22)35-29(25)30-23-10-5-6-11-24(23)33(40)37(27)30/h5-16,19,27-28,30,35H,4,17-18H2,1-3H3,(H,34,39)(H,36,38)/t19?,27-,28-,30?/m0/s1
• InChIKey: PPQARQDJXFUQIG-AQWITWDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-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}pentanamide
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-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}pentanamide

Database IDs

• PubChem SID: 164271022
• PubChem CID: 16405750

CALCULATED PROPERTIES

• Acid pKa: 12.250148
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.334377
• LogD (pH = 7.4): 4.3343716
• Log P: 4.3343773
• Molar Refractivity: 156.5594 cm^3
• Polarizability: 61.27225 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers, Diastereomers
• Classification: Derivatives & analogs of Natural Compounds