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

C41H41N3O13 — CID 163168296

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

(2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid (PubChem CID 163168296) has the molecular formula C41H41N3O13 and a molecular weight of 783.79 g/mol. Its IUPAC name is (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid
• PubChem CID: 163168296
• Molecular Formula: C41H41N3O13
• Molecular Weight: 783.79 g/mol
• Exact Mass: 783.26
• IUPAC Name: (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid
• SMILES: CNCC(C(=O)O)C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](ON2C=C3C=CN=C3C2c2cc(C)cc(C)c2)[C@@](O)(CO)[C@H]1O
• InChI: InChI=1S/C41H41N3O13/c1-21-12-22(2)14-25(13-21)34-33-24(10-11-43-33)17-44(34)57-37-40(56-32(36(48)41(37,52)20-45)19-54-39(51)29(16-42-3)38(49)50)55-27-8-9-28-31(15-27)53-18-30(35(28)47)23-4-6-26(46)7-5-23/h4-15,17-18,29,32,34,36-37,40,42,45-46,48,52H,16,19-20H2,1-3H3,(H,49,50)/t29?,32-,34?,36-,37-,40-,41+/m0/s1
• InChIKey: UHTCTZBVEXBBKB-VXTHFKEGSA-N
• XLogP: 2.64
• TPSA: 230.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.79
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid (CID 163168296) is (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid.

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

The canonical SMILES for (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid is CNCC(C(=O)O)C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](ON2C=C3C=CN=C3C2c2cc(C)cc(C)c2)[C@@](O)(CO)[C@H]1O.

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

The InChIKey is UHTCTZBVEXBBKB-VXTHFKEGSA-N. The full InChI is InChI=1S/C41H41N3O13/c1-21-12-22(2)14-25(13-21)34-33-24(10-11-43-33)17-44(34)57-37-40(56-32(36(48)41(37,52)20-45)19-54-39(51)29(16-42-3)38(49)50)55-27-8-9-28-31(15-27)53-18-30(35(28)47)23-4-6-26(46)7-5-23/h4-15,17-18,29,32,34,36-37,40,42,45-46,48,52H,16,19-20H2,1-3H3,(H,49,50)/t29?,32-,34?,36-,37-,40-,41+/m0/s1.

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

(2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid has a molecular weight of 783.79 g/mol, XLogP of 2.64, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid is sourced from PubChem (CID 163168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).