6-[(2S)-5-(carbamoylamino)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanamido]hexanoic acid

• ChemBase ID: 211247
• Molecular Formular: C26H36N4O8
• Molecular Mass: 532.58604
• Monoisotopic Mass: 532.25331413
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C26H36N4O8/c1-15-17-10-11-20(37-3)16(2)23(17)38-25(35)18(15)14-21(31)30-19(8-7-13-29-26(27)36)24(34)28-12-6-4-5-9-22(32)33/h10-11,19H,4-9,12-14H2,1-3H3,(H,28,34)(H,30,31)(H,32,33)(H3,27,29,36)/t19-/m0/s1
• InChIKey: SENAFTSEGCAQAW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2S)-5-(carbamoylamino)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanamido]hexanoic acid
• IUPAC Traditional name: 6-[(2S)-5-(carbamoylamino)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]pentanamido]hexanoic acid

Database IDs

• PubChem SID: 164267157
• PubChem CID: 16403750

CALCULATED PROPERTIES

• Acid pKa: 4.31159
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.5734814
• LogD (pH = 7.4): -2.3143072
• Log P: 0.6402225
• Molar Refractivity: 137.5475 cm^3
• Polarizability: 53.020744 Å^3
• Polar Surface Area: 186.15 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds