(4R)-4-{[(benzyloxy)carbonyl]amino}-4-{[(2R)-1-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}butanoic acid

• ChemBase ID: 192404
• Molecular Formular: C39H32FN3O10
• Molecular Mass: 721.6838832
• Monoisotopic Mass: 721.20717246
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)O)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(F)cc1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F)Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C39H32FN3O10/c40-25-10-12-26(13-11-25)52-34-22-50-33-19-27(14-15-29(33)36(34)46)53-38(48)32(18-24-20-41-30-9-5-4-8-28(24)30)42-37(47)31(16-17-35(44)45)43-39(49)51-21-23-6-2-1-3-7-23/h1-15,19-20,22,31-32,41H,16-18,21H2,(H,42,47)(H,43,49)(H,44,45)/t31-,32-/m1/s1
• InChIKey: UCLFHSDOADSCSD-ROJLCIKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-{[(benzyloxy)carbonyl]amino}-4-{[(2R)-1-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4R)-4-{[(benzyloxy)carbonyl]amino}-4-{[(2R)-1-{[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}butanoic acid

Database IDs

• PubChem SID: 164248314
• PubChem CID: 16397837

CALCULATED PROPERTIES

• Acid pKa: 3.8353908
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.9811137
• LogD (pH = 7.4): 2.403345
• Log P: 5.6491356
• Molar Refractivity: 186.1911 cm^3
• Polarizability: 72.76709 Å^3
• Polar Surface Area: 182.35 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds