4-[(2R)-5-(carbamoylamino)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]butanoic acid

• ChemBase ID: 214945
• Molecular Formular: C30H32N4O8
• Molecular Mass: 576.59708
• Monoisotopic Mass: 576.222014
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@@H](C(=O)NCCCC(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C30H32N4O8/c1-17-19-13-21-22(18-7-3-2-4-8-18)16-41-24(21)15-25(19)42-29(39)20(17)14-26(35)34-23(9-5-12-33-30(31)40)28(38)32-11-6-10-27(36)37/h2-4,7-8,13,15-16,23H,5-6,9-12,14H2,1H3,(H,32,38)(H,34,35)(H,36,37)(H3,31,33,40)/t23-/m1/s1
• InChIKey: JNXFIUIQMRTOEE-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-5-(carbamoylamino)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-5-(carbamoylamino)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)pentanamido]butanoic acid

Database IDs

• PubChem SID: 164270855
• PubChem CID: 16405605

CALCULATED PROPERTIES

• Acid pKa: 4.1401505
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.17379957
• LogD (pH = 7.4): -1.8715932
• Log P: 1.2016838
• Molar Refractivity: 150.8184 cm^3
• Polarizability: 60.261543 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds