2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid

C43H45N3O15 — CID 163149742

About 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid

2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid (PubChem CID 163149742) has the molecular formula C43H45N3O15 and a molecular weight of 843.84 g/mol. Its IUPAC name is 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid
• PubChem CID: 163149742
• Molecular Formula: C43H45N3O15
• Molecular Weight: 843.84 g/mol
• Exact Mass: 843.29
• IUPAC Name: 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid
• SMILES: CNC(CCO)C(C(=O)O)C(=O)OC(O)(CO)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)C(O)C1O
• InChI: InChI=1S/C43H45N3O15/c1-21-14-22(2)16-25(15-21)34-33-24(10-12-45-33)18-46(34)61-38-36(51)37(52)39(43(56,20-48)60-41(55)32(40(53)54)30(44-3)11-13-47)59-42(38)58-27-8-9-28-31(17-27)57-19-29(35(28)50)23-4-6-26(49)7-5-23/h4-10,12,14-17,19,30,32,36-39,42,44,47-49,51-52,56H,11,13,18,20H2,1-3H3,(H,53,54)
• InChIKey: MWWUFDRALWXXNG-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 270.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.84
LogP ≤ 5	1.50
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-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid?

The IUPAC name of 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid (CID 163149742) is 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid.

What is the SMILES notation for 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid?

The canonical SMILES for 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid is CNC(CCO)C(C(=O)O)C(=O)OC(O)(CO)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)C(O)C1O.

What is the InChIKey of 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid?

The InChIKey is MWWUFDRALWXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3O15/c1-21-14-22(2)16-25(15-21)34-33-24(10-12-45-33)18-46(34)61-38-36(51)37(52)39(43(56,20-48)60-41(55)32(40(53)54)30(44-3)11-13-47)59-42(38)58-27-8-9-28-31(17-27)57-19-29(35(28)50)23-4-6-26(49)7-5-23/h4-10,12,14-17,19,30,32,36-39,42,44,47-49,51-52,56H,11,13,18,20H2,1-3H3,(H,53,54).

What are the key properties of 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid?

2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid has a molecular weight of 843.84 g/mol, XLogP of 1.50, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[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]-1,2-dihydroxyethoxy]carbonyl-5-hydroxy-3-(methylamino)pentanoic acid is sourced from PubChem (CID 163149742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).