(2R)-5-(carbamoylamino)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]pentanoic acid

• ChemBase ID: 215587
• Molecular Formular: C25H30N4O8
• Molecular Mass: 514.5277
• Monoisotopic Mass: 514.20636394
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C(=O)N[C@@H](C(=O)O)CCCNC(=O)N)CC
• Canonical SMILES: CCC(C(=O)N[C@@H](C(=O)O)CCCNC(=O)N)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H30N4O8/c1-4-17(22(31)29-18(23(32)33)6-5-7-27-25(26)35)28-21(30)9-16-13(3)15-8-14-12(2)11-36-19(14)10-20(15)37-24(16)34/h8,10-11,17-18H,4-7,9H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)(H3,26,27,35)/t17?,18-/m1/s1
• InChIKey: ARWAPRUODJTGAG-QRWMCTBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido]pentanoic acid

Database IDs

• PubChem SID: 164271497
• PubChem CID: 16406161

CALCULATED PROPERTIES

• Acid pKa: 3.8208187
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0485992
• LogD (pH = 7.4): -2.6192114
• Log P: 0.6334925
• Molar Refractivity: 130.2869 cm^3
• Polarizability: 51.166824 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds