(2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid

C47H51N3O13 — CID 163147208

About (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid

(2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid (PubChem CID 163147208) has the molecular formula C47H51N3O13 and a molecular weight of 865.93 g/mol. Its IUPAC name is (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid
• PubChem CID: 163147208
• Molecular Formula: C47H51N3O13
• Molecular Weight: 865.93 g/mol
• Exact Mass: 865.34
• IUPAC Name: (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic 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](C(=O)O)[C@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C47H51N3O13/c1-25-18-26(2)20-29(19-25)40-39-28(14-16-48-39)22-50(40)63-44-43(55)42(54)37(24-60-46(58)38(45(56)57)35(15-17-51)49-30-6-4-3-5-7-30)62-47(44)61-32-12-13-33-36(21-32)59-23-34(41(33)53)27-8-10-31(52)11-9-27/h8-14,16,18-23,30,35,37-38,42-44,47-49,51-52,54-55H,3-7,15,17,24H2,1-2H3,(H,56,57)/t35-,37-,38-,42-,43+,44-,47-/m0/s1
• InChIKey: MARZYDBBSWRKDP-HJQOGUTCSA-N
• XLogP: 4.97
• TPSA: 235.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.93
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid?

The IUPAC name of (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid (CID 163147208) is (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid.

What is the SMILES notation for (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid?

The canonical SMILES for (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic 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](C(=O)O)[C@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid?

The InChIKey is MARZYDBBSWRKDP-HJQOGUTCSA-N. The full InChI is InChI=1S/C47H51N3O13/c1-25-18-26(2)20-29(19-25)40-39-28(14-16-48-39)22-50(40)63-44-43(55)42(54)37(24-60-46(58)38(45(56)57)35(15-17-51)49-30-6-4-3-5-7-30)62-47(44)61-32-12-13-33-36(21-32)59-23-34(41(33)53)27-8-10-31(52)11-9-27/h8-14,16,18-23,30,35,37-38,42-44,47-49,51-52,54-55H,3-7,15,17,24H2,1-2H3,(H,56,57)/t35-,37-,38-,42-,43+,44-,47-/m0/s1.

What are the key properties of (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid?

(2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid has a molecular weight of 865.93 g/mol, XLogP of 4.97, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(cyclohexylamino)-2-[[(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]methoxycarbonyl]-5-hydroxypentanoic acid is sourced from PubChem (CID 163147208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).