2-[(2S)-6-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]acetic acid

• ChemBase ID: 212655
• Molecular Formular: C26H32N4O8
• Molecular Mass: 528.55428
• Monoisotopic Mass: 528.222014
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)NCC(=O)O)CCCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)O)CCCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H32N4O8/c1-13-15(3)37-20-11-21-18(10-17(13)20)14(2)16(25(35)38-21)7-8-22(31)30-19(24(34)29-12-23(32)33)6-4-5-9-28-26(27)36/h10-11,19H,4-9,12H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H3,27,28,36)/t19-/m0/s1
• InChIKey: QSGBURYIUZANRN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-6-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]acetic acid
• IUPAC Traditional name: [(2S)-6-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanamido]acetic acid

Database IDs

• PubChem SID: 164268565
• PubChem CID: 16404582

CALCULATED PROPERTIES

• Acid pKa: 3.917239
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.95819044
• LogD (pH = 7.4): -2.5737062
• Log P: 0.63090456
• Molar Refractivity: 135.6207 cm^3
• Polarizability: 52.921925 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds