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

C46H49N3O16 — CID 163125419

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

(2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163125419) has the molecular formula C46H49N3O16 and a molecular weight of 899.90 g/mol. Its IUPAC name is (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163125419
• Molecular Formula: C46H49N3O16
• Molecular Weight: 899.90 g/mol
• Exact Mass: 899.31
• IUPAC Name: (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)[C@H](NCCC=O)C(=O)O)[C@@](O)(CO)[C@]2(O)[C@H](O)CCCO)c1
• InChI: InChI=1S/C46H49N3O16/c1-25-17-26(2)19-29(18-25)39-37-28(12-14-48-37)21-49(39)65-41-44(63-31-10-11-32-34(20-31)61-22-33(40(32)55)27-6-8-30(53)9-7-27)64-36(23-62-43(58)38(42(56)57)47-13-4-16-51)45(59,24-52)46(41,60)35(54)5-3-15-50/h6-12,14,16-22,35-36,38,41,44,47-48,50,52-54,59-60H,3-5,13,15,23-24H2,1-2H3,(H,56,57)/t35-,36+,38-,41-,44+,45+,46+/m1/s1
• InChIKey: DCOJYWWJPFHPNE-NWHAMTGASA-N
• XLogP: 2.10
• TPSA: 292.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.90
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163125419) is (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

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

The canonical SMILES for (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)[C@H](NCCC=O)C(=O)O)[C@@](O)(CO)[C@]2(O)[C@H](O)CCCO)c1.

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

The InChIKey is DCOJYWWJPFHPNE-NWHAMTGASA-N. The full InChI is InChI=1S/C46H49N3O16/c1-25-17-26(2)19-29(18-25)39-37-28(12-14-48-37)21-49(39)65-41-44(63-31-10-11-32-34(20-31)61-22-33(40(32)55)27-6-8-30(53)9-7-27)64-36(23-62-43(58)38(42(56)57)47-13-4-16-51)45(59,24-52)46(41,60)35(54)5-3-15-50/h6-12,14,16-22,35-36,38,41,44,47-48,50,52-54,59-60H,3-5,13,15,23-24H2,1-2H3,(H,56,57)/t35-,36+,38-,41-,44+,45+,46+/m1/s1.

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

(2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 899.90 g/mol, XLogP of 2.10, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2S,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163125419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).