2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid

C42H43N3O15 — CID 163162619

About 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid

2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid (PubChem CID 163162619) has the molecular formula C42H43N3O15 and a molecular weight of 829.81 g/mol. Its IUPAC name is 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid
• PubChem CID: 163162619
• Molecular Formula: C42H43N3O15
• Molecular Weight: 829.81 g/mol
• Exact Mass: 829.27
• IUPAC Name: 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid
• SMILES: CNC(O)(CCO)C(C(=O)O)C(=O)OC(O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2C=C3C=CN=C3C2c2cc(C)cc(C)c2)C(O)C1O
• InChI: InChI=1S/C42H43N3O15/c1-20-14-21(2)16-24(15-20)32-31-23(10-12-44-31)18-45(32)60-37-35(50)34(49)36(40(54)59-39(53)30(38(51)52)42(55,43-3)11-13-46)58-41(37)57-26-8-9-27-29(17-26)56-19-28(33(27)48)22-4-6-25(47)7-5-22/h4-10,12,14-19,30,32,34-37,40-41,43,46-47,49-50,54-55H,11,13H2,1-3H3,(H,51,52)
• InChIKey: RNEXUKULXRWMGM-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 270.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.81
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid?

The IUPAC name of 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid (CID 163162619) is 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid.

What is the SMILES notation for 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid?

The canonical SMILES for 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid is CNC(O)(CCO)C(C(=O)O)C(=O)OC(O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2C=C3C=CN=C3C2c2cc(C)cc(C)c2)C(O)C1O.

What is the InChIKey of 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid?

The InChIKey is RNEXUKULXRWMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O15/c1-20-14-21(2)16-24(15-20)32-31-23(10-12-44-31)18-45(32)60-37-35(50)34(49)36(40(54)59-39(53)30(38(51)52)42(55,43-3)11-13-46)58-41(37)57-26-8-9-27-29(17-26)56-19-28(33(27)48)22-4-6-25(47)7-5-22/h4-10,12,14-19,30,32,34-37,40-41,43,46-47,49-50,54-55H,11,13H2,1-3H3,(H,51,52).

What are the key properties of 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid?

2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid has a molecular weight of 829.81 g/mol, XLogP of 1.67, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]carbonyl-3,5-dihydroxy-3-(methylamino)pentanoic acid is sourced from PubChem (CID 163162619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).