(2S)-5-(carbamoylamino)-2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)pentanoic acid

• ChemBase ID: 219449
• Molecular Formular: C26H33N3O7
• Molecular Mass: 499.55612
• Monoisotopic Mass: 499.23185041
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C26H33N3O7/c1-15-17-12-16-7-10-26(8-3-2-4-9-26)36-20(16)14-21(17)35-24(33)18(15)13-22(30)29-19(23(31)32)6-5-11-28-25(27)34/h12,14,19H,2-11,13H2,1H3,(H,29,30)(H,31,32)(H3,27,28,34)/t19-/m0/s1
• InChIKey: SVWSDCMKKYMTDT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164275359
• PubChem CID: 16409354

CALCULATED PROPERTIES

• Acid pKa: 3.4258554
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.038064953
• LogD (pH = 7.4): -1.3714656
• Log P: 2.0247695
• Molar Refractivity: 129.8608 cm^3
• Polarizability: 50.310497 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds