(2R)-5-carbamimidamido-2-[(2R)-2-{[(2R)-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromen-2-yl]formamido}-3-phenylpropyl]amino}-4-methylpentanamido]pentanoic acid

• ChemBase ID: 184168
• Molecular Formular: C37H43FN6O7
• Molecular Mass: 702.7717232
• Monoisotopic Mass: 702.31772597
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)F)C(=O)N[C@@H](CN[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc(cc1)F)Cc1ccccc1)C
• InChI: InChI=1S/C37H43FN6O7/c1-21(2)17-29(34(47)44-28(36(49)50)9-6-16-41-37(39)40)42-20-25(18-22-7-4-3-5-8-22)43-35(48)33-31(23-10-12-24(38)13-11-23)32(46)27-15-14-26(45)19-30(27)51-33/h3-5,7-8,10-15,19,21,25,28-29,42,45H,6,9,16-18,20H2,1-2H3,(H,43,48)(H,44,47)(H,49,50)(H4,39,40,41)/t25-,28-,29-/m1/s1
• InChIKey: BXKNQKQIBKBMIZ-MOZWKJSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-[(2R)-2-{[(2R)-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromen-2-yl]formamido}-3-phenylpropyl]amino}-4-methylpentanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-[(2R)-2-{[(2R)-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-2-yl]formamido}-3-phenylpropyl]amino}-4-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164240078
• PubChem CID: 16395903

CALCULATED PROPERTIES

• Acid pKa: 3.767333
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -0.47562462
• LogD (pH = 7.4): 0.32404256
• Log P: 0.28924644
• Molar Refractivity: 198.6992 cm^3
• Polarizability: 72.10819 Å^3
• Polar Surface Area: 215.96 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds