4-[(2S)-5-(carbamoylamino)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]butanoic acid

• ChemBase ID: 215249
• Molecular Formular: C28H36N4O8
• Molecular Mass: 556.60744
• Monoisotopic Mass: 556.25331413
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)NCCCC(=O)O)CCCNC(=O)N)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)NCCCC(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C28H36N4O8/c1-14-17(4)39-24-16(3)25-20(13-19(14)24)15(2)18(27(37)40-25)9-10-22(33)32-21(7-5-12-31-28(29)38)26(36)30-11-6-8-23(34)35/h13,21H,5-12H2,1-4H3,(H,30,36)(H,32,33)(H,34,35)(H3,29,31,38)/t21-/m0/s1
• InChIKey: RRHCXXCNIUNGBG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-5-(carbamoylamino)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]butanoic acid
• IUPAC Traditional name: 4-[(2S)-5-(carbamoylamino)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanamido]butanoic acid

Database IDs

• PubChem SID: 164271159
• PubChem CID: 16405863

CALCULATED PROPERTIES

• Acid pKa: 4.1401577
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.15005247
• LogD (pH = 7.4): -1.8478457
• Log P: 1.2254312
• Molar Refractivity: 145.5153 cm^3
• Polarizability: 56.511436 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds