5-carbamimidamido-2-[2-(2-{[8-(6,7-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2,4-dihydro-1,3-benzodioxin-6-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]pentanoic acid

• ChemBase ID: 192229
• Molecular Formular: C41H50N6O9
• Molecular Mass: 770.8705
• Monoisotopic Mass: 770.36392721
• SMILES: c1(C2Oc3c(C(=O)C2)cc(c(c3)C)C)c2c(cc(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CC(C)C)Cc3ccccc3)c1)COCO2
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)c1cc2COCOc2c(c1)C1CC(=O)c2c(O1)cc(c(c2)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C41H50N6O9/c1-22(2)13-31(38(50)45-30(40(52)53)11-8-12-44-41(42)43)47-39(51)32(16-25-9-6-5-7-10-25)46-37(49)26-17-27-20-54-21-55-36(27)29(18-26)35-19-33(48)28-14-23(3)24(4)15-34(28)56-35/h5-7,9-10,14-15,17-18,22,30-32,35H,8,11-13,16,19-21H2,1-4H3,(H,45,50)(H,46,49)(H,47,51)(H,52,53)(H4,42,43,44)
• InChIKey: BHRXLMIIGHQZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[2-(2-{[8-(6,7-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2,4-dihydro-1,3-benzodioxin-6-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-[2-(2-{[8-(6,7-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2,4-dihydro-1,3-benzodioxin-6-yl]formamido}-3-phenylpropanamido)-4-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164248139
• PubChem CID: 3500332

CALCULATED PROPERTIES

• Acid pKa: 3.6867294
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 2.1771297
• LogD (pH = 7.4): 2.1825364
• Log P: 2.1825345
• Molar Refractivity: 217.1671 cm^3
• Polarizability: 79.35001 Å^3
• Polar Surface Area: 231.26 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds