(2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C48H53N3O17 — CID 163118711

About (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

(2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163118711) has the molecular formula C48H53N3O17 and a molecular weight of 943.96 g/mol. Its IUPAC name is (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163118711
• Molecular Formula: C48H53N3O17
• Molecular Weight: 943.96 g/mol
• Exact Mass: 943.34
• IUPAC Name: (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: Cc1cc(CCCCO)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@H](O)OC(=O)[C@H](NCCC=O)C(=O)O)[C@H](O)[C@]2(O)[C@H](O)CCCO)c1
• InChI: InChI=1S/C48H53N3O17/c1-26-20-27(6-2-3-17-52)22-30(21-26)39-37-29(14-16-50-37)24-51(39)68-43-47(65-32-12-13-33-35(23-32)64-25-34(40(33)57)28-8-10-31(55)11-9-28)66-41(42(58)48(43,63)36(56)7-4-18-53)46(62)67-45(61)38(44(59)60)49-15-5-19-54/h8-14,16,19-23,25,36,38,41-43,46-47,49,52-53,55-56,58,62-63H,2-7,15,17-18,24H2,1H3,(H,59,60)/t36-,38-,41-,42+,43-,46+,47+,48-/m1/s1
• InChIKey: ASXISTBPYRLDJP-MNSLUMSDSA-N
• XLogP: 1.61
• TPSA: 307.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.96
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163118711) is (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The canonical SMILES for (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is Cc1cc(CCCCO)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@H](O)OC(=O)[C@H](NCCC=O)C(=O)O)[C@H](O)[C@]2(O)[C@H](O)CCCO)c1.

What is the InChIKey of (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The InChIKey is ASXISTBPYRLDJP-MNSLUMSDSA-N. The full InChI is InChI=1S/C48H53N3O17/c1-26-20-27(6-2-3-17-52)22-30(21-26)39-37-29(14-16-50-37)24-51(39)68-43-47(65-32-12-13-33-35(23-32)64-25-34(40(33)57)28-8-10-31(55)11-9-28)66-41(42(58)48(43,63)36(56)7-4-18-53)46(62)67-45(61)38(44(59)60)49-15-5-19-54/h8-14,16,19-23,25,36,38,41-43,46-47,49,52-53,55-56,58,62-63H,2-7,15,17-18,24H2,1H3,(H,59,60)/t36-,38-,41-,42+,43-,46+,47+,48-/m1/s1.

What are the key properties of (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

(2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 943.96 g/mol, XLogP of 1.61, 22 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(S)-[(2R,3S,4R,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163118711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).