2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C31H40N2O9 — CID 68662205

About 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 68662205) has the molecular formula C31H40N2O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 68662205
• Molecular Formula: C31H40N2O9
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: COc1ccc(-c2c(CCCNCCC(CCCNC(=O)OC(C)(C)C)C(=O)O)oc3cc(O)cc(O)c3c2=O)cc1
• InChI: InChI=1S/C31H40N2O9/c1-31(2,3)42-30(39)33-15-5-7-20(29(37)38)13-16-32-14-6-8-24-26(19-9-11-22(40-4)12-10-19)28(36)27-23(35)17-21(34)18-25(27)41-24/h9-12,17-18,20,32,34-35H,5-8,13-16H2,1-4H3,(H,33,39)(H,37,38)
• InChIKey: RGGMNODKZDVOBH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 167.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 68662205) is 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is COc1ccc(-c2c(CCCNCCC(CCCNC(=O)OC(C)(C)C)C(=O)O)oc3cc(O)cc(O)c3c2=O)cc1.

What is the InChIKey of 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is RGGMNODKZDVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O9/c1-31(2,3)42-30(39)33-15-5-7-20(29(37)38)13-16-32-14-6-8-24-26(19-9-11-22(40-4)12-10-19)28(36)27-23(35)17-21(34)18-25(27)41-24/h9-12,17-18,20,32,34-35H,5-8,13-16H2,1-4H3,(H,33,39)(H,37,38).

What are the key properties of 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 584.67 g/mol, XLogP of 4.80, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 68662205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).