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

• ChemBase ID: 191755
• Molecular Formular: C40H46N6O11
• Molecular Mass: 786.82684
• Monoisotopic Mass: 786.32245632
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@H](C(=O)N[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(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C40H46N6O11/c1-22(2)15-28(37(50)45-27(39(52)53)9-6-12-43-40(41)42)46-38(51)29(16-23-7-4-3-5-8-23)44-34(48)21-56-25-18-30(47)35-33(19-25)57-20-26(36(35)49)24-10-11-31-32(17-24)55-14-13-54-31/h3-5,7-8,10-11,17-20,22,27-29,47H,6,9,12-16,21H2,1-2H3,(H,44,48)(H,45,50)(H,46,51)(H,52,53)(H4,41,42,43)/t27-,28+,29-/m0/s1
• InChIKey: KRVIIMWSCXORIQ-NHKHRBQYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247665
• PubChem CID: 16397724

CALCULATED PROPERTIES

• Acid pKa: 3.686723
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): 1.2574275
• LogD (pH = 7.4): 1.2314799
• Log P: 1.2602775
• Molar Refractivity: 214.8369 cm^3
• Polarizability: 79.040115 Å^3
• Polar Surface Area: 260.72 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds