2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C45H47N3O12 — CID 163146285

About 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163146285) has the molecular formula C45H47N3O12 and a molecular weight of 821.88 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163146285
• Molecular Formula: C45H47N3O12
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.32
• IUPAC Name: 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)C(CNC3CCCCC3)C(=O)O)C(O)C2O)c1
• InChI: InChI=1S/C45H47N3O12/c1-24-16-25(2)18-28(17-24)38-37-27(14-15-46-37)21-48(38)60-42-41(52)40(51)36(23-57-44(55)33(43(53)54)20-47-29-6-4-3-5-7-29)59-45(42)58-31-12-13-32-35(19-31)56-22-34(39(32)50)26-8-10-30(49)11-9-26/h8-19,22,29,33,36,40-42,45,47,49,51-52H,3-7,20-21,23H2,1-2H3,(H,53,54)
• InChIKey: LSBDSTQYNLBVIE-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 209.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163146285) is 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)C(CNC3CCCCC3)C(=O)O)C(O)C2O)c1.

What is the InChIKey of 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is LSBDSTQYNLBVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O12/c1-24-16-25(2)18-28(17-24)38-37-27(14-15-46-37)21-48(38)60-42-41(52)40(51)36(23-57-44(55)33(43(53)54)20-47-29-6-4-3-5-7-29)59-45(42)58-31-12-13-32-35(19-31)56-22-34(39(32)50)26-8-10-30(49)11-9-26/h8-19,22,29,33,36,40-42,45,47,49,51-52H,3-7,20-21,23H2,1-2H3,(H,53,54).

What are the key properties of 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 821.88 g/mol, XLogP of 4.77, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(cyclohexylamino)methyl]-3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163146285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).