(2S)-N-[2-(3-fluorophenyl)ethyl]-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: 215403
• Molecular Formular: C33H33FN4O3
• Molecular Mass: 552.6385232
• Monoisotopic Mass: 552.25366916
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2cc(F)ccc2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCCc1cccc(c1)F)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C33H33FN4O3/c1-3-19(2)28(32(40)35-16-15-20-9-8-10-21(34)17-20)37-31(39)27-18-25-22-11-6-7-14-26(22)36-29(25)30-23-12-4-5-13-24(23)33(41)38(27)30/h4-14,17,19,27-28,30,36H,3,15-16,18H2,1-2H3,(H,35,40)(H,37,39)/t19?,27-,28-,30?/m0/s1
• InChIKey: SDBMNTPOKUOQLK-AQWITWDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3-fluorophenyl)ethyl]-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-[2-(3-fluorophenyl)ethyl]-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: 164271313
• PubChem CID: 16406001

CALCULATED PROPERTIES

• Acid pKa: 11.928801
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.9234114
• LogD (pH = 7.4): 4.9234
• Log P: 4.9234114
• Molar Refractivity: 155.0676 cm^3
• Polarizability: 60.24439 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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