(2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C45H47N3O12 — CID 163138647

About (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

(2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163138647) has the molecular formula C45H47N3O12 and a molecular weight of 821.88 g/mol. Its IUPAC name is (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163138647
• Molecular Formula: C45H47N3O12
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.32
• IUPAC Name: (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic 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](CNC3CCCCC3)C(=O)O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C45H47N3O12/c1-24-16-25(2)18-28(17-24)38-37-27(14-15-46-37)21-48(38)60-42-41(52)40(51)36(23-57-44(55)33(43(53)54)20-47-29-6-4-3-5-7-29)59-45(42)58-31-12-13-32-35(19-31)56-22-34(39(32)50)26-8-10-30(49)11-9-26/h8-19,21-22,29,33,36,40-42,45-47,49,51-52H,3-7,20,23H2,1-2H3,(H,53,54)/t33-,36-,40-,41+,42-,45-/m0/s1
• InChIKey: IYEZCJPWDRXUJN-GSBWZQHVSA-N
• XLogP: 5.22
• TPSA: 214.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163138647) is (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

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

The canonical SMILES for (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic 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](CNC3CCCCC3)C(=O)O)[C@H](O)[C@H]2O)c1.

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

The InChIKey is IYEZCJPWDRXUJN-GSBWZQHVSA-N. The full InChI is InChI=1S/C45H47N3O12/c1-24-16-25(2)18-28(17-24)38-37-27(14-15-46-37)21-48(38)60-42-41(52)40(51)36(23-57-44(55)33(43(53)54)20-47-29-6-4-3-5-7-29)59-45(42)58-31-12-13-32-35(19-31)56-22-34(39(32)50)26-8-10-30(49)11-9-26/h8-19,21-22,29,33,36,40-42,45-47,49,51-52H,3-7,20,23H2,1-2H3,(H,53,54)/t33-,36-,40-,41+,42-,45-/m0/s1.

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

(2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 821.88 g/mol, XLogP of 5.22, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(cyclohexylamino)methyl]-3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163138647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).