(2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C46H49N3O17 — CID 163117891

About (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

(2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163117891) has the molecular formula C46H49N3O17 and a molecular weight of 915.90 g/mol. Its IUPAC name is (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163117891
• Molecular Formula: C46H49N3O17
• Molecular Weight: 915.90 g/mol
• Exact Mass: 915.31
• IUPAC Name: (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-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]([C@@H](O)OC(=O)[C@H](NCCC=O)C(=O)O)[C@@](O)(CO)[C@]2(O)[C@H](O)CCCO)c1
• InChI: InChI=1S/C46H49N3O17/c1-24-17-25(2)19-28(18-24)37-35-27(12-14-48-35)21-49(37)66-40-44(63-30-10-11-31-33(20-30)62-22-32(38(31)55)26-6-8-29(53)9-7-26)64-39(45(60,23-52)46(40,61)34(54)5-3-15-50)43(59)65-42(58)36(41(56)57)47-13-4-16-51/h6-12,14,16-22,34,36,39-40,43-44,47-48,50,52-54,59-61H,3-5,13,15,23H2,1-2H3,(H,56,57)/t34-,36-,39+,40-,43+,44+,45+,46+/m1/s1
• InChIKey: ALZRDXMBURNJBP-RTJWEURCSA-N
• XLogP: 1.41
• TPSA: 312.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.90
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163117891) is (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The canonical SMILES for (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-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]([C@@H](O)OC(=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-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The InChIKey is ALZRDXMBURNJBP-RTJWEURCSA-N. The full InChI is InChI=1S/C46H49N3O17/c1-24-17-25(2)19-28(18-24)37-35-27(12-14-48-35)21-49(37)66-40-44(63-30-10-11-31-33(20-30)62-22-32(38(31)55)26-6-8-29(53)9-7-26)64-39(45(60,23-52)46(40,61)34(54)5-3-15-50)43(59)65-42(58)36(41(56)57)47-13-4-16-51/h6-12,14,16-22,34,36,39-40,43-44,47-48,50,52-54,59-61H,3-5,13,15,23H2,1-2H3,(H,56,57)/t34-,36-,39+,40-,43+,44+,45+,46+/m1/s1.

What are the key properties of (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

(2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 915.90 g/mol, XLogP of 1.41, 19 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(S)-[(2R,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]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163117891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).