(2R)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-[2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetamido]-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

• ChemBase ID: 214952
• Molecular Formular: C42H49N7O11
• Molecular Mass: 827.87876
• Monoisotopic Mass: 827.34900542
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C42H49N7O11/c1-24(2)17-31(39(53)48-30(41(55)56)9-6-14-45-42(43)44)49-40(54)32(18-25-7-4-3-5-8-25)47-36(50)21-46-37(51)23-59-27-11-12-28-34(20-27)60-22-29(38(28)52)26-10-13-33-35(19-26)58-16-15-57-33/h3-5,7-8,10-13,19-20,22,24,30-32H,6,9,14-18,21,23H2,1-2H3,(H,46,51)(H,47,50)(H,48,53)(H,49,54)(H,55,56)(H4,43,44,45)/t30-,31-,32-/m1/s1
• InChIKey: JWXUJUPLLRYQCB-XWHIBYANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-[2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetamido]-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-[2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetamido)acetamido]-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164270862
• PubChem CID: 16405612

CALCULATED PROPERTIES

• Acid pKa: 3.6867294
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -0.1940518
• LogD (pH = 7.4): -0.18865879
• Log P: -0.18870176
• Molar Refractivity: 225.6595 cm^3
• Polarizability: 83.32885 Å^3
• Polar Surface Area: 269.59 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds